ChemSpider 2D Image | N-(3,4-Dimethoxyphenyl)-1-[(E)-(3-isobutoxy-4-methoxybenzylidene)amino]prolinamide | C25H33N3O5

N-(3,4-Dimethoxyphenyl)-1-[(E)-(3-isobutoxy-4-methoxybenzylidene)amino]prolinamide

  • Molecular FormulaC25H33N3O5
  • Average mass455.547 Da
  • Monoisotopic mass455.242035 Da
  • ChemSpider ID7860780

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Pyrrolidinecarboxamide, N-(3,4-dimethoxyphenyl)-1-[[(1E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylene]amino]- [ACD/Index Name]
N-(3,4-Dimethoxyphenyl)-1-[(E)-(3-isobutoxy-4-methoxybenzyliden)amino]prolinamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-1-[(E)-(3-isobutoxy-4-methoxybenzylidene)amino]prolinamide [ACD/IUPAC Name]
N-(3,4-Diméthoxyphényl)-1-[(E)-(3-isobutoxy-4-méthoxybenzylidène)amino]prolinamide [French] [ACD/IUPAC Name]
(1-{(1E)-2-[4-methoxy-3-(2-methylpropoxy)phenyl]-1-azavinyl}pyrrolidin-2-yl)-N-(3,4-dimethoxyphenyl)carboxamide
N-(3,4-DIMETHOXYPHENYL)-1-[[4-METHOXY-3-(2-METHYLPROPOXY)PHENYL]METHYLIDENEAMINO]PYRROLIDINE-2-CARBOXAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 648.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 345.9±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 125.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 949.68
ACD/KOC (pH 5.5): 4708.67
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 950.06
ACD/KOC (pH 7.4): 4710.57
Polar Surface Area: 82 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 388.2±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-013  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  1.824
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -14.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2685
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9058  (months      )
   Biowin4 (Primary Survey Model) :   3.7044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3764
   Biowin6 (MITI Non-Linear Model):   0.0788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4175
 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):  1.47E-008 Pa (1.1E-010 mm Hg)
  Log Koa (Koawin est  ): 17.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  205 
       Octanol/air (Koa) model:  1.05E+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 = 202.4047 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 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    :  9.504E+005
      Log Koc:  5.978 

 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 = 1.894 (BCF = 78.37)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.326E+012  hours   (3.886E+011 days)
    Half-Life from Model Lake : 1.017E+014  hours   (4.239E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       9.22e-006       1.27         1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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