ChemSpider 2D Image | (1S,2R,4R)-7,7-Dimethyl-1-[(phenylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl 5-methyl-2,3-hexadienoate | C23H30O4S

(1S,2R,4R)-7,7-Dimethyl-1-[(phenylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl 5-methyl-2,3-hexadienoate

  • Molecular FormulaC23H30O4S
  • Average mass402.547 Da
  • Monoisotopic mass402.186493 Da
  • ChemSpider ID9386872

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,2R,4R)-7,7-Dimethyl-1-[(phenylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl 5-methyl-2,3-hexadienoate [ACD/IUPAC Name]
(1S,2R,4R)-7,7-Dimethyl-1-[(phenylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl-5-methyl-2,3-hexadienoat [German] [ACD/IUPAC Name]
2,3-Hexadienoic acid, 5-methyl-, (1S,2R,4R)-7,7-dimethyl-1-[(phenylsulfonyl)methyl]bicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]
5-Méthyl-2,3-hexadiénoate de (1S,2R,4R)-7,7-diméthyl-1-[(phénylsulfonyl)méthyl]bicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.2±22.6 °C
Index of Refraction: 1.556
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2137.48
ACD/KOC (pH 5.5): 8416.66
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2137.48
ACD/KOC (pH 7.4): 8416.66
Polar Surface Area: 69 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 38.3±5.0 dyne/cm
Molar Volume: 348.2±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.04446
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.847E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -6.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4903
   Biowin2 (Non-Linear Model)     :   0.4316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0476  (months      )
   Biowin4 (Primary Survey Model) :   3.1939  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1314
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8058
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 12.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  0.248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1340 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.280 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.097500 E-17 cm3/molecule-sec
      Half-Life =    11.754 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+005
      Log Koc:  5.011 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.928E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.139  years  
  Kb Half-Life at pH 7:      11.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.648 (BCF = 4446)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+005  hours   (4532 days)
    Half-Life from Model Lake : 1.187E+006  hours   (4.945E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0564          6.41         1000       
   Water     4.16            1.44e+003    1000       
   Soil      48.8            2.88e+003    1000       
   Sediment  47              1.3e+004     0          
     Persistence Time: 3.57e+003 hr

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