ChemSpider 2D Image | N~2~-(2,5-Dimethoxyphenyl)-N~1~-(2-fluorophenyl)-1,2-pyrrolidinedicarboxamide | C20H22FN3O4

N2-(2,5-Dimethoxyphenyl)-N1-(2-fluorophenyl)-1,2-pyrrolidinedicarboxamide

  • Molecular FormulaC20H22FN3O4
  • Average mass387.405 Da
  • Monoisotopic mass387.159424 Da
  • ChemSpider ID2481318

More details:

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

1,2-Pyrrolidinedicarboxamide, N2-(2,5-dimethoxyphenyl)-N1-(2-fluorophenyl)- [ACD/Index Name]
N2-(2,5-Dimethoxyphenyl)-N1-(2-fluorophenyl)-1,2-pyrrolidinedicarboxamide [ACD/IUPAC Name]
N2-(2,5-Diméthoxyphényl)-N1-(2-fluorophényl)-1,2-pyrrolidinedicarboxamide [French] [ACD/IUPAC Name]
N2-(2,5-Dimethoxyphenyl)-N1-(2-fluorphenyl)-1,2-pyrrolidindicarboxamid [German] [ACD/IUPAC Name]

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

ASN 08744790 [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: 624.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.7±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.63
ACD/KOC (pH 5.5): 617.85
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.63
ACD/KOC (pH 7.4): 617.86
Polar Surface Area: 80 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 289.2±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-013  (Modified Grain method)
    Subcooled liquid VP: 2.54E-010 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):  44.24
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0848 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -15.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2271
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7656  (months      )
   Biowin4 (Primary Survey Model) :   3.6619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2240
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5235
 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):  3.39E-008 Pa (2.54E-010 mm Hg)
  Log Koa (Koawin est  ): 17.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.6 
       Octanol/air (Koa) model:  2.07E+005 
   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 = 146.9915 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 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    :  5911
      Log Koc:  3.772 

 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 = 1.029 (BCF = 10.7)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.238E+014  hours   (9.324E+012 days)
    Half-Life from Model Lake : 2.441E+015  hours   (1.017E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       1.93e-007       1.75         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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