ChemSpider 2D Image | 5-Norbornene-2,3-dimethanol | C9H14O2

5-Norbornene-2,3-dimethanol

  • Molecular FormulaC9H14O2
  • Average mass154.206 Da
  • Monoisotopic mass154.099380 Da
  • ChemSpider ID88201

More details:






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

[3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol
201-601-2 [EINECS]
5-Norbornene-2,3-dimethanol
699-95-6 [RN]
699-97-8 [RN]
85-39-2 [RN]
Bicyclo(2.2.1)hept-5-ene-2,3-dimethanol
Bicyclo[2.2.1]hept-5-en-2,3-diyldimethanol [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-5-ene-2,3-dimethanol [ACD/Index Name]
Bicyclo[2.2.1]hept-5-ene-2,3-diyldimethanol [ACD/IUPAC Name]
More...

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

AI3-26535 [DBID]
NSC31985 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 259.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.8±6.0 kJ/mol
Flash Point: 122.7±15.0 °C
Index of Refraction: 1.537
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.29
ACD/KOC (pH 5.5): 62.93
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 62.93
Polar Surface Area: 40 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 135.6±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0001  (Modified Grain method)
    Subcooled liquid VP: 0.000205 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):  7395
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24640 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.744E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -5.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9916
   Biowin2 (Non-Linear Model)     :   0.9550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8841  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7564
   Biowin6 (MITI Non-Linear Model):   0.6719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0443
 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):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 6.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  5.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  4.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3258 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.775 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): 0.00633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.195 (BCF = 1.566)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4489  hours   (187.1 days)
    Half-Life from Model Lake : 4.908E+004  hours   (2045 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.132           0.991        1000       
   Water     42.3            360          1000       
   Soil      57.5            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 366 hr




                    

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