ChemSpider 2D Image | 2-Methyl-2-propanyl [(4S,5S,7R)-5,8-dihydroxy-2,7-dimethyl-4-octanyl]carbamate | C15H31NO4

2-Methyl-2-propanyl [(4S,5S,7R)-5,8-dihydroxy-2,7-dimethyl-4-octanyl]carbamate

  • Molecular FormulaC15H31NO4
  • Average mass289.411 Da
  • Monoisotopic mass289.225311 Da
  • ChemSpider ID9983047

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(4S,5S,7R)-5,8-Dihydroxy-2,7-diméthyl-4-octanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(4S,5S,7R)-5,8-dihydroxy-2,7-dimethyl-4-octanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(4S,5S,7R)-5,8-dihydroxy-2,7-dimethyl-4-octanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2S,4R)-2,5-dihydroxy-4-methyl-1-(2-methylpropyl)pentyl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 420.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.9±6.0 kJ/mol
Flash Point: 208.1±25.9 °C
Index of Refraction: 1.472
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.13
ACD/KOC (pH 5.5): 676.44
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.13
ACD/KOC (pH 7.4): 676.42
Polar Surface Area: 79 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 285.0±3.0 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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-008  (Modified Grain method)
    Subcooled liquid VP: 7.33E-007 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):  45.33
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5469.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.830E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -9.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8228
   Biowin2 (Non-Linear Model)     :   0.6037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1456
   Biowin6 (MITI Non-Linear Model):   0.1195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2955
 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):  9.77E-005 Pa (7.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0307 
       Octanol/air (Koa) model:  1.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.526 
       Mackay model           :  0.711 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4372 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.62
      Log Koc:  1.246 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.549 (BCF = 35.39)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.862E+008  hours   (1.193E+007 days)
    Half-Life from Model Lake : 3.122E+009  hours   (1.301E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       5.99e-005       5.3          1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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