ChemSpider 2D Image | (1S,2R,4S)-Bicyclo[2.2.1]hept-5-en-2-yl acetate | C9H12O2

(1S,2R,4S)-Bicyclo[2.2.1]hept-5-en-2-yl acetate

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID555385

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R,4S)-Bicyclo[2.2.1]hept-5-en-2-yl acetate [ACD/IUPAC Name]
(1S,2R,4S)-Bicyclo[2.2.1]hept-5-en-2-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1S,2R,4S)-bicyclo[2.2.1]hept-5-én-2-yle [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-5-en-2-ol, acetate, (1S,2R,4S)- [ACD/Index Name]
5257-37-4 [RN]
737803-18-8 [RN]
Bicyclo[2.2.1]hept-5-en-2-ol, acetate [ACD/Index Name]
bicyclo[2.2.1]hept-5-en-exo-2-yl acetate
MFCD00167565 [MDL number]

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

ZINC00158437 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 184.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 62.2±0.0 °C
Index of Refraction: 1.508
Molar Refractivity: 41.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.39
ACD/KOC (pH 5.5): 567.43
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.39
ACD/KOC (pH 7.4): 567.43
Polar Surface Area: 26 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 35.6±5.0 dyne/cm
Molar Volume: 138.5±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.433  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  778.8
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  512.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -2.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8493
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0031  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8571  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6927
   Biowin6 (MITI Non-Linear Model):   0.6768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6596
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  52.7 Pa (0.395 mm Hg)
  Log Koa (Koawin est  ): 4.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E-008 
       Octanol/air (Koa) model:  7.66E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.06E-006 
       Mackay model           :  4.56E-006 
       Octanol/air (Koa) model:  6.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3351 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.027 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 3.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.3
      Log Koc:  2.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.084 (BCF = 12.14)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000164 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.663  hours
    Half-Life from Model Lake :      165.2  hours   (6.884 days)

 Removal In Wastewater Treatment:
    Total removal:               9.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                7.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.217           1.03         1000       
   Water     27.3            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.144           3.24e+003    0          
     Persistence Time: 335 hr

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