ChemSpider 2D Image | 2-Methyl-2-propanyl [(3S,4S,5S)-5-chloro-4-hydroxy-2-methyl-6-hepten-3-yl]carbamate | C13H24ClNO3

2-Methyl-2-propanyl [(3S,4S,5S)-5-chloro-4-hydroxy-2-methyl-6-hepten-3-yl]carbamate

  • Molecular FormulaC13H24ClNO3
  • Average mass277.788 Da
  • Monoisotopic mass277.144470 Da
  • ChemSpider ID8906593

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(3S,4S,5S)-5-Chloro-4-hydroxy-2-méthyl-6-heptén-3-yl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(3S,4S,5S)-5-chloro-4-hydroxy-2-methyl-6-hepten-3-yl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(3S,4S,5S)-5-chlor-4-hydroxy-2-methyl-6-hepten-3-yl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2S,3S)-3-chloro-2-hydroxy-1-(1-methylethyl)-4-penten-1-yl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 389.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.9±6.0 kJ/mol
Flash Point: 189.4±27.9 °C
Index of Refraction: 1.476
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.35
ACD/KOC (pH 5.5): 1167.62
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.34
ACD/KOC (pH 7.4): 1167.56
Polar Surface Area: 59 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 261.0±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-006  (Modified Grain method)
    Subcooled liquid VP: 2.92E-005 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):  36.11
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  832.77 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.371E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -9.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5582
   Biowin2 (Non-Linear Model)     :   0.0843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1100
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6619
 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):  0.00389 Pa (2.92E-005 mm Hg)
  Log Koa (Koawin est  ): 12.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000771 
       Octanol/air (Koa) model:  0.545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0271 
       Mackay model           :  0.0581 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2887 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.202 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.5
      Log Koc:  2.252 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.698 (BCF = 49.9)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.872E+007  hours   (2.863E+006 days)
    Half-Life from Model Lake : 7.497E+008  hours   (3.124E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.000111        3.69         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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