ChemSpider 2D Image | N-{5-[(Diaminomethylene)amino]-1-oxo-2-pentanyl}-1-(3-phenylpropanoyl)prolinamide | C20H29N5O3

N-{5-[(Diaminomethylene)amino]-1-oxo-2-pentanyl}-1-(3-phenylpropanoyl)prolinamide

  • Molecular FormulaC20H29N5O3
  • Average mass387.476 Da
  • Monoisotopic mass387.227051 Da
  • ChemSpider ID8605745

More details:

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

2-Pyrrolidinecarboxamide, N-[4-[(diaminomethylene)amino]-1-formylbutyl]-1-(1-oxo-3-phenylpropyl)- [ACD/Index Name]
N-{5-[(Diaminomethylen)amino]-1-oxo-2-pentanyl}-1-(3-phenylpropanoyl)prolinamid [German] [ACD/IUPAC Name]
N-{5-[(Diaminomethylene)amino]-1-oxo-2-pentanyl}-1-(3-phenylpropanoyl)prolinamide [ACD/IUPAC Name]
N-{5-[(Diaminométhylène)amino]-1-oxo-2-pentanyl}-1-(3-phénylpropanoyl)prolinamide [French] [ACD/IUPAC Name]
N-{5-[(DIAMINOMETHYLIDENE)AMINO]-1-OXOPENTAN-2-YL}-1-(3-PHENYLPROPANOYL)PYRROLIDINE-2-CARBOXAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 106.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 303.0±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-013  (Modified Grain method)
    Subcooled liquid VP: 6.73E-011 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):  509.7
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -19.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4508
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2039  (months      )
   Biowin4 (Primary Survey Model) :   3.8325  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4280
   Biowin6 (MITI Non-Linear Model):   0.1868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9403
 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):  8.97E-009 Pa (6.73E-011 mm Hg)
  Log Koa (Koawin est  ): 18.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  334 
       Octanol/air (Koa) model:  1.25E+006 
   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 = 118.4714 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 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    :  2.301E+004
      Log Koc:  4.362 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.116E+017  hours   (3.382E+016 days)
    Half-Life from Model Lake : 8.854E+018  hours   (3.689E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.89e-010       2.17         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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