ChemSpider 2D Image | (4aR,8aS)-2-{2-Oxo-2-[(phenylcarbamoyl)amino]ethyl}decahydroisoquinolinium | C18H26N3O2

(4aR,8aS)-2-{2-Oxo-2-[(phenylcarbamoyl)amino]ethyl}decahydroisoquinolinium

  • Molecular FormulaC18H26N3O2
  • Average mass316.417 Da
  • Monoisotopic mass316.201965 Da
  • ChemSpider ID10106266

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aR,8aS)-2-{2-Oxo-2-[(phenylcarbamoyl)amino]ethyl}decahydroisochinolinium [German] [ACD/IUPAC Name]
(4aR,8aS)-2-{2-Oxo-2-[(phénylcarbamoyl)amino]éthyl}décahydroisoquinoléinium [French] [ACD/IUPAC Name]
(4aR,8aS)-2-{2-Oxo-2-[(phenylcarbamoyl)amino]ethyl}decahydroisoquinolinium [ACD/IUPAC Name]
Isoquinolinium, decahydro-2-[2-oxo-2-[[(phenylamino)carbonyl]amino]ethyl]-, (4aR,8aS)- [ACD/Index Name]

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

ZINC07590775 [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: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 27.33
ACD/KOC (pH 5.5): 242.12
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.57
ACD/KOC (pH 7.4): 1041.42
Polar Surface Area: 63 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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-011  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  28.5
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.98 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 :   8.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.315E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -10.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5202
   Biowin2 (Non-Linear Model)     :   0.1308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1096  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0576
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2329
 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):  3.51E-007 Pa (2.63E-009 mm Hg)
  Log Koa (Koawin est  ): 13.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56 
       Octanol/air (Koa) model:  6.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.8260 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4983
      Log Koc:  3.698 

 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 = 1.594 (BCF = 39.23)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+009  hours   (5.207E+007 days)
    Half-Life from Model Lake : 1.363E+010  hours   (5.681E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.00316         1.69         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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