ChemSpider 2D Image | (2S)-1-[(4-Carbamoylphenyl)amino]-N-methyl-N-[(5-methyl-2-furyl)methyl]-1-oxo-2-propanaminium | C17H22N3O3

(2S)-1-[(4-Carbamoylphenyl)amino]-N-methyl-N-[(5-methyl-2-furyl)methyl]-1-oxo-2-propanaminium

  • Molecular FormulaC17H22N3O3
  • Average mass316.374 Da
  • Monoisotopic mass316.165558 Da
  • ChemSpider ID7392138

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-[(4-Carbamoylphenyl)amino]-N-methyl-N-[(5-methyl-2-furyl)methyl]-1-oxo-2-propanaminium [ACD/IUPAC Name]
(2S)-1-[(4-Carbamoylphenyl)amino]-N-methyl-N-[(5-methyl-2-furyl)methyl]-1-oxo-2-propanaminium [German] [ACD/IUPAC Name]
(2S)-1-[(4-Carbamoylphényl)amino]-N-méthyl-N-[(5-méthyl-2-furyl)méthyl]-1-oxo-2-propanaminium [French] [ACD/IUPAC Name]
2-Furanmethanaminium, N-[(1S,1S)-2-[[4-(aminocarbonyl)phenyl]amino]-1-methyl-2-oxoethyl]-5-methyl-N-[(1S)-methyl]- [ACD/Index Name]

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

ZINC07975016 [DBID]

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

Density:
Boiling Point: 519.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.9±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 38.43
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.43
ACD/KOC (pH 7.4): 116.04
Polar Surface Area: 90 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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-011  (Modified Grain method)
    Subcooled liquid VP: 4.19E-009 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):  529.2
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.203E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -12.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8671
   Biowin2 (Non-Linear Model)     :   0.9061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0642  (months      )
   Biowin4 (Primary Survey Model) :   3.4471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0725
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6512
 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):  5.59E-007 Pa (4.19E-009 mm Hg)
  Log Koa (Koawin est  ): 14.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37 
       Octanol/air (Koa) model:  39.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.2793 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1733
      Log Koc:  3.239 

 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 = 0.450 (BCF = 2.817)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.217E+011  hours   (9.237E+009 days)
    Half-Life from Model Lake : 2.419E+012  hours   (1.008E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.37e-005       1.11         1000       
   Water     34.8            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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