ChemSpider 2D Image | 2-[1-(3,4-Dimethoxy-phenyl)-3-oxo-3-p-tolyl-propyl]-malononitrile | C21H20N2O3

2-[1-(3,4-Dimethoxy-phenyl)-3-oxo-3-p-tolyl-propyl]-malononitrile

  • Molecular FormulaC21H20N2O3
  • Average mass348.395 Da
  • Monoisotopic mass348.147400 Da
  • ChemSpider ID2379337

More details:

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

[1-(3,4-Dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]malononitril [German] [ACD/IUPAC Name]
[1-(3,4-Dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]malononitrile [ACD/IUPAC Name]
[1-(3,4-Diméthoxyphényl)-3-(4-méthylphényl)-3-oxopropyl]malononitrile [French] [ACD/IUPAC Name]
2-[1-(3,4-Dimethoxy-phenyl)-3-oxo-3-p-tolyl-propyl]-malononitrile
Propanedinitrile, 2-[1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3-oxopropyl]- [ACD/Index Name]
2-(1-(3,4-Dimethoxyphenyl)-3-oxo-3-(p-tolyl)propyl)malononitrile
2-[1-(3,4-dimethoxyphenyl)-3-keto-3-(p-tolyl)propyl]malononitrile
332100-68-2 [RN]
MFCD01817447

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

AG-690/13507636 [DBID]
BAS 01118007 [DBID]
MLS000569486 [DBID]
SMR000176491 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 254.0±20.3 °C
Index of Refraction: 1.562
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 374.27
ACD/KOC (pH 5.5): 2418.19
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 374.27
ACD/KOC (pH 7.4): 2418.19
Polar Surface Area: 83 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 299.9±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-010  (Modified Grain method)
    Subcooled liquid VP: 2.59E-008 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):  1.089
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.546 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -13.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5757
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9761  (months      )
   Biowin4 (Primary Survey Model) :   3.2096  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4159
   Biowin6 (MITI Non-Linear Model):   0.1411
 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):  3.45E-006 Pa (2.59E-008 mm Hg)
  Log Koa (Koawin est  ): 17.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  8.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8200 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.073E+004
      Log Koc:  4.031 

 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 = 1.615 (BCF = 41.25)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+012  hours   (4.907E+010 days)
    Half-Life from Model Lake : 1.285E+013  hours   (5.353E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       2.08e-007       4.22         1000       
   Water     8.36            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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