ChemSpider 2D Image | (1R,2R,4S)-Bicyclo[2.2.1]hept-2-ylacetate | C9H13O2

(1R,2R,4S)-Bicyclo[2.2.1]hept-2-ylacetate

  • Molecular FormulaC9H13O2
  • Average mass153.199 Da
  • Monoisotopic mass153.092102 Da
  • ChemSpider ID10037916

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2R,4S)-Bicyclo[2.2.1]hept-2-ylacetat [German] [ACD/IUPAC Name]
(1R,2R,4S)-Bicyclo[2.2.1]hept-2-ylacetate [ACD/IUPAC Name]
(1R,2R,4S)-Bicyclo[2.2.1]hept-2-ylacétate [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-2-acetic acid, ion(1-), (1R,2R,4S)- [ACD/Index Name]

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

ZINC02534414 [DBID]

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

Density:
Boiling Point: 252.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.9±6.0 kJ/mol
Flash Point: 133.4±9.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 8.18
ACD/KOC (pH 5.5): 90.28
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.43
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00551  (Modified Grain method)
    Subcooled liquid VP: 0.0124 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):  829.8
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1486.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-007  atm-m3/mole
   Group Method:   7.56E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -4.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7468
   Biowin2 (Non-Linear Model)     :   0.8118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2230  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0108  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6002
   Biowin6 (MITI Non-Linear Model):   0.5487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6871
 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):  1.65 Pa (0.0124 mm Hg)
  Log Koa (Koawin est  ): 7.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-006 
       Octanol/air (Koa) model:  4.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-005 
       Mackay model           :  0.000145 
       Octanol/air (Koa) model:  0.000341 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9413 E-12 cm3/molecule-sec
      Half-Life =     1.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.34
      Log Koc:  1.666 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9618  hours   (400.8 days)
    Half-Life from Model Lake :  1.05E+005  hours   (4376 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.776           25.8         1000       
   Water     20.9            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.219           3.24e+003    0          
     Persistence Time: 606 hr

Click to predict properties on the Chemicalize site


Advertisement