ChemSpider 2D Image | Benzyl {[(5alpha,8alpha,10beta)-1,6-dimethylergolin-8-yl]methyl}carbamate | C25H29N3O2

Benzyl {[(5α,8α,10β)-1,6-dimethylergolin-8-yl]methyl}carbamate

  • Molecular FormulaC25H29N3O2
  • Average mass403.517 Da
  • Monoisotopic mass403.225983 Da
  • ChemSpider ID819290

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

{[(5α,8α,10β)-1,6-Diméthylergolin-8-yl]méthyl}carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl {[(5α,8α,10β)-1,6-dimethylergolin-8-yl]methyl}carbamate [ACD/IUPAC Name]
Benzyl-{[(5α,8α,10β)-1,6-dimethylergolin-8-yl]methyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[[(5α,8α,10β)-1,6-dimethylergolin-8-yl]methyl]-, phenylmethyl ester [ACD/Index Name]

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

Lopac-M-3668 [DBID]
NCGC00015668-01 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.2±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 117.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 10.74
ACD/KOC (pH 5.5): 39.93
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 548.00
ACD/KOC (pH 7.4): 2038.13
Polar Surface Area: 47 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 320.5±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-011  (Modified Grain method)
    Subcooled liquid VP: 7.17E-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):  0.4598
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.236E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -13.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6671
   Biowin2 (Non-Linear Model)     :   0.2726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8782  (months      )
   Biowin4 (Primary Survey Model) :   3.0390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5493
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3842
 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):  9.56E-007 Pa (7.17E-009 mm Hg)
  Log Koa (Koawin est  ): 17.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14 
       Octanol/air (Koa) model:  1.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.1320 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.979 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.3E+006
      Log Koc:  6.863 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.636 (BCF = 432.2)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.793E+012  hours   (7.47E+010 days)
    Half-Life from Model Lake : 1.956E+013  hours   (8.149E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       5.43e-007       0.766        1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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