ChemSpider 2D Image | DMNB | C9H9NO5

DMNB

  • Molecular FormulaC9H9NO5
  • Average mass211.171 Da
  • Monoisotopic mass211.048065 Da
  • ChemSpider ID79856

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

20357-25-9 [RN]
243-762-1 [EINECS]
4,5-Dimethoxy-2-nitrobenzaldehyd [German] [ACD/IUPAC Name]
4,5-dimethoxy-2-nitro-benzaldehyde
4,5-Dimethoxy-2-nitrobenzaldehyde [ACD/IUPAC Name]
4,5-Diméthoxy-2-nitrobenzaldéhyde [French] [ACD/IUPAC Name]
4,5-Dimethoxy-2-nitrobenzolcarbaldehyd
6-Nitroveratraldehyde
Benzaldehyde, 4,5-dimethoxy-2-nitro- [ACD/Index Name]
DMNB
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00007134 [DBID]
279609_ALDRICH [DBID]
AE-641/30608009 [DBID]
CCRIS 4693 [DBID]
D9192_SIGMA [DBID]
nchembio.2007.30-comp7 [DBID]
NSC65590 [DBID]
ZINC00032320 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A14415

    • Bio Activity:

      DNA-dependent Protein Kinase Tocris Bioscience 2088
      DNA-PK inhibitor Tocris Bioscience 2088
      Enzymes Tocris Bioscience 2088
      Inhibitor of DNA-dependent protein kinase (DNA-PK) (IC50 = 15 ?M), an enzyme involved in the non-homologous end-joining (NHEJ) pathway of double-stranded DNA break (DSB) repair in human cells. Display s 100-fold higher potency than its analog vanillin and does not affect PKC activity. Produces lethal effects on cisplatin-treated D5037 cells upon continuous exposure. Tocris Bioscience 2088
      Inhibitor of DNA-dependent protein kinase (DNA-PK) (IC50 = 15 ?M), an enzyme involved in the non-homologous end-joining (NHEJ) pathway of double-stranded DNA break (DSB) repair in human cells. Displays 100-fold higher potency than its analog vanillin and does not affect PKC activity. Produces lethal effects on cisplatin-treated D5037 cells upon continuous exposure. Tocris Bioscience 2088
      Inhibitor of DNA-dependent protein kinase (DNA-PK) (IC50 = 15 muM), an enzyme involved in the non-homologous end-joining (NHEJ) pathway of double-stranded DNA break (DSB) repair in human cells. Displays 100-fold higher potency than its analog vanillin and does not affect PKC activity. Produces lethal effects on cisplatin-treated D5037 cells upon continuous exposure. Tocris Bioscience 2088
      Kinases Tocris Bioscience 2088
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 390.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 194.3±29.9 °C
Index of Refraction: 1.571
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.04
ACD/KOC (pH 5.5): 140.72
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.04
ACD/KOC (pH 7.4): 140.72
Polar Surface Area: 81 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 160.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000397 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1555
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  908.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-010  atm-m3/mole
   Group Method:   1.54E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.810E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -8.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8904
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7856  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7154
   Biowin6 (MITI Non-Linear Model):   0.4241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7506
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0529 Pa (0.000397 mm Hg)
  Log Koa (Koawin est  ): 9.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-005 
       Octanol/air (Koa) model:  0.00048 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00204 
       Mackay model           :  0.00451 
       Octanol/air (Koa) model:  0.037 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7164 E-12 cm3/molecule-sec
      Half-Life =     0.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.89
      Log Koc:  1.299 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.203 (BCF = 1.596)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5526  hours   (230.3 days)
    Half-Life from Model Lake : 6.041E+004  hours   (2517 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.638           13           1000       
   Water     44.5            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.098           8.1e+003     0          
     Persistence Time: 713 hr

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