ChemSpider 2D Image | MFCD00137008 | C19H14N4O4

MFCD00137008

  • Molecular FormulaC19H14N4O4
  • Average mass362.339 Da
  • Monoisotopic mass362.101501 Da
  • ChemSpider ID192175

More details:

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

1-(2,4-Dinitrophenyl)-2-(diphenylmethylen)hydrazin [German] [ACD/IUPAC Name]
1-(2,4-Dinitrophenyl)-2-(diphenylmethylene)hydrazine [ACD/IUPAC Name]
1-(2,4-Dinitrophényl)-2-(diphénylméthylène)hydrazine [French] [ACD/IUPAC Name]
1-(2,4-dinitrophenyl)-2-(diphenylmethylidene)hydrazine
1733-62-6 [RN]
Benzophenone (2,4-dinitrophenyl)hydrazone
diphenylmethanone (2,4-dinitrophenyl)hydrazone
Methanone, diphenyl-, (2,4-dinitrophenyl)hydrazone
Methanone, diphenyl-, 2-(2,4-dinitrophenyl)hydrazone [ACD/Index Name]
MFCD00137008
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS134085 [DBID]
AIDS-134085 [DBID]
NSC6134 [DBID]
NSC631501 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 530.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.8±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 99.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5181.12
ACD/KOC (pH 5.5): 15862.70
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5181.03
ACD/KOC (pH 7.4): 15862.42
Polar Surface Area: 116 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 273.0±7.0 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-019  (Modified Grain method)
    Subcooled liquid VP: 7.35E-016 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):  5.627
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.508E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -20.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5257
   Biowin2 (Non-Linear Model)     :   0.2571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2249  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4589
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6199
 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):  9.8E-014 Pa (7.35E-016 mm Hg)
  Log Koa (Koawin est  ): 23.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E+007 
       Octanol/air (Koa) model:  4.3E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7313 E-12 cm3/molecule-sec
      Half-Life =     1.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.439E+006
      Log Koc:  6.158 

 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 = 1.618 (BCF = 41.49)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.805E+018  hours   (3.252E+017 days)
    Half-Life from Model Lake : 8.514E+019  hours   (3.548E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.87e-006       26.4         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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