ChemSpider 2D Image | (2S)-1-[(Cyclopentylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-oxo-2-propanaminium | C20H32N3O4

(2S)-1-[(Cyclopentylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-oxo-2-propanaminium

  • Molecular FormulaC20H32N3O4
  • Average mass378.485 Da
  • Monoisotopic mass378.238739 Da
  • ChemSpider ID7743652

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-[(Cyclopentylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-oxo-2-propanaminium [ACD/IUPAC Name]
(2S)-1-[(Cyclopentylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-oxo-2-propanaminium [German] [ACD/IUPAC Name]
(2S)-1-[(Cyclopentylcarbamoyl)amino]-N-[2-(3,4-diméthoxyphényl)éthyl]-N-méthyl-1-oxo-2-propanaminium [French] [ACD/IUPAC Name]
Benzeneethanaminium, N-[(1R,1S)-2-[[(cyclopentylamino)carbonyl]amino]-1-methyl-2-oxoethyl]-3,4-dimethoxy-N-[(1R)-methyl]- [ACD/Index Name]

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

ZINC08340037 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 4.50
ACD/KOC (pH 5.5): 51.94
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 43.23
ACD/KOC (pH 7.4): 498.50
Polar Surface Area: 81 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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-012  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  14.52
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.652E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -13.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6811
   Biowin2 (Non-Linear Model)     :   0.6223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9191  (months      )
   Biowin4 (Primary Survey Model) :   3.1008  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0446
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1896
 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):  4.69E-008 Pa (3.52E-010 mm Hg)
  Log Koa (Koawin est  ): 16.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.9 
       Octanol/air (Koa) model:  2.84E+003 
   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 = 154.3587 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.832 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    :  1946
      Log Koc:  3.289 

 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 = 1.521 (BCF = 33.15)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.11E+011  hours   (2.962E+010 days)
    Half-Life from Model Lake : 7.756E+012  hours   (3.232E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       3.5e-005        1.66         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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