ChemSpider 2D Image | (1S,2R,4R)-1-[(Dicyclohexylsulfamoyl)methyl]-7,7-dimethylbicyclo[2.2.1]hept-2-yl (2E)-4-methyl-2-pentenoate | C28H47NO4S

(1S,2R,4R)-1-[(Dicyclohexylsulfamoyl)methyl]-7,7-dimethylbicyclo[2.2.1]hept-2-yl (2E)-4-methyl-2-pentenoate

  • Molecular FormulaC28H47NO4S
  • Average mass493.742 Da
  • Monoisotopic mass493.322571 Da
  • ChemSpider ID8588825

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R,4R)-1-[(Dicyclohexylsulfamoyl)methyl]-7,7-dimethylbicyclo[2.2.1]hept-2-yl (2E)-4-methyl-2-pentenoate [ACD/IUPAC Name]
(1S,2R,4R)-1-[(Dicyclohexylsulfamoyl)methyl]-7,7-dimethylbicyclo[2.2.1]hept-2-yl-(2E)-4-methyl-2-pentenoat [German] [ACD/IUPAC Name]
(2E)-4-Méthyl-2-penténoate de (1S,2R,4R)-1-[(dicyclohexylsulfamoyl)méthyl]-7,7-diméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
2-Pentenoic acid, 4-methyl-, (1S,2R,4R)-1-[[(dicyclohexylamino)sulfonyl]methyl]-7,7-dimethylbicyclo[2.2.1]hept-2-yl ester, (2E)- [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: 573.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 300.8±27.9 °C
Index of Refraction: 1.543
Molar Refractivity: 137.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.58
ACD/LogD (pH 5.5): 7.26
ACD/BCF (pH 5.5): 194321.48
ACD/KOC (pH 5.5): 212373.02
ACD/LogD (pH 7.4): 7.26
ACD/BCF (pH 7.4): 194321.48
ACD/KOC (pH 7.4): 212373.02
Polar Surface Area: 72 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 437.2±5.0 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) =  8.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-011  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  2.203e-005
       log Kow used: 8.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0074541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.748E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.84  (KowWin est)
  Log Kaw used:  -4.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3188
   Biowin2 (Non-Linear Model)     :   0.0333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8240  (months      )
   Biowin4 (Primary Survey Model) :   3.0575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0412
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6681
 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):  3.53E-007 Pa (2.65E-009 mm Hg)
  Log Koa (Koawin est  ): 13.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49 
       Octanol/air (Koa) model:  14.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2291 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 109.8891 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.197 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.168 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.056E+005
      Log Koc:  5.313 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.981E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.146  years  
  Kb Half-Life at pH 7:      31.462  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.285 (BCF = 192.8)
       log Kow used: 8.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4473  hours   (186.4 days)
    Half-Life from Model Lake : 4.898E+004  hours   (2041 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0202          2.28         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.81e+003 hr

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