Found 121 results

Search term: MF = 'C_{18}H_{23}N_{2}O_{4}'
ChemSpider 2D Image | (4-Ethoxy-3-methoxyphenyl)-N-methyl-N-(4-nitrobenzyl)methanaminium | C18H23N2O4

(4-Ethoxy-3-methoxyphenyl)-N-methyl-N-(4-nitrobenzyl)methanaminium

  • Molecular FormulaC18H23N2O4
  • Average mass331.386 Da
  • Monoisotopic mass331.165222 Da
  • ChemSpider ID7776471

  • Charge - Charge

More details:

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

(4-Ethoxy-3-methoxyphenyl)-N-methyl-N-(4-nitrobenzyl)methanaminium [ACD/IUPAC Name]
(4-Ethoxy-3-methoxyphenyl)-N-methyl-N-(4-nitrobenzyl)methanaminium [German] [ACD/IUPAC Name]
(4-Éthoxy-3-méthoxyphényl)-N-méthyl-N-(4-nitrobenzyl)méthanaminium [French] [ACD/IUPAC Name]
Benzenemethanaminium, 4-ethoxy-3-methoxy-N-methyl-N-[(4-nitrophenyl)methyl]- [ACD/Index Name]

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

ZINC08376491 [DBID]

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

Density:
Boiling Point: 443.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.1±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 11.57
ACD/KOC (pH 5.5): 85.66
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 186.52
ACD/KOC (pH 7.4): 1380.72
Polar Surface Area: 69 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-006 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):  41.44
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.976E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -9.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3438
   Biowin2 (Non-Linear Model)     :   0.1281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9284  (months      )
   Biowin4 (Primary Survey Model) :   3.1289  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1559
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9922
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 13.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  3.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.4668 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.902E+004
      Log Koc:  4.463 

 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 = 1.924 (BCF = 83.98)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.441E+008  hours   (1.017E+007 days)
    Half-Life from Model Lake : 2.663E+009  hours   (1.109E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       3.71e-005       1.85         1000       
   Water     9.38            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.643           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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