ChemSpider 2D Image | (1S,4S)-Bicyclo[2.2.1]hept-5-en-2-ol | C7H10O

(1S,4S)-Bicyclo[2.2.1]hept-5-en-2-ol

  • Molecular FormulaC7H10O
  • Average mass110.154 Da
  • Monoisotopic mass110.073166 Da
  • ChemSpider ID9979365

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1S,4S)-Bicyclo[2.2.1]hept-5-en-2-ol [ACD/IUPAC Name]
(1S,4S)-Bicyclo[2.2.1]hept-5-en-2-ol [German] [ACD/IUPAC Name]
(1S,4S)-Bicyclo[2.2.1]hept-5-én-2-ol [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-5-en-2-ol, (1S,4S)- [ACD/Index Name]
(1S,4S)-bicyclo[2.2.1]hept-2-en-5-ol
1212434-06-4 [RN]
13080-90-5 [RN]
235-987-9 [EINECS]
3,6-Endomethylene-1,2,3,6-Tetrahydrophenol
5-Norbornen-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00167566 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 183.7±19.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 48.9±6.0 kJ/mol
    Flash Point: 50.6±0.0 °C
    Index of Refraction: 1.574
    Molar Refractivity: 31.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.64
    ACD/KOC (pH 5.5): 87.70
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.64
    ACD/KOC (pH 7.4): 87.70
    Polar Surface Area: 20 Å2
    Polarizability: 12.5±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 95.5±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) =  1.31
    Log Kow (Exper. database match) =  1.24
       Exper. Ref:  Lodge,KB (1999)
    Log Kow (Exper. database match) =  0.99
       Exper. Ref:  Lodge,KB (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0371  (Modified Grain method)
    MP  (exp database):  105 deg C
    Subcooled liquid VP: 0.225 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):  5.019e+004
       log Kow used: 0.99 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (exp database)
  Log Kaw used:  -3.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8538
   Biowin2 (Non-Linear Model)     :   0.9284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1157  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8183  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6347
   Biowin6 (MITI Non-Linear Model):   0.6204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7001
 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):  30 Pa (0.225 mm Hg)
  Log Koa (Koawin est  ): 4.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-007 
       Octanol/air (Koa) model:  2.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.61E-006 
       Mackay model           :  8E-006 
       Octanol/air (Koa) model:  1.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0020 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.916 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): 5.81E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.35
      Log Koc:  1.157 

 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: 0.99 (expkow database)

 Volatilization from Water:
    Henry LC:  2.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      244.9  hours   (10.21 days)
    Half-Life from Model Lake :       2760  hours   (115 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           1.01         1000       
   Water     44.5            360          1000       
   Soil      55.3            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 346 hr

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