ChemSpider 2D Image | Spiro(bicyclo(2.2.1)hepta-2,5-diene-7,1'-cyclopropane) | C9H10

Spiro(bicyclo(2.2.1)hepta-2,5-diene-7,1'-cyclopropane)

  • Molecular FormulaC9H10
  • Average mass118.176 Da
  • Monoisotopic mass118.078247 Da
  • ChemSpider ID122520

More details:

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

Spiro(bicyclo(2.2.1)hepta-2,5-diene-7,1'-cyclopropane)
Spiro[bicyclo[2.2.1]hepta-2,5-diene-7,1'-cyclopropane] [ACD/Index Name]
Spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,5-diene [ACD/IUPAC Name]
7092-57-1 [RN]
spiro(bicyclo[2.2.1]hepta-2,5-diene-7,1'-cyclopropane)
SPIRO(BICYCLO[2.2.1]HEPTA-2,5-DIENE-7,1-CYCLOPROPANE)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 174.4±15.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.4±0.8 kJ/mol
Flash Point: 36.9±15.7 °C
Index of Refraction: 1.600
Molar Refractivity: 37.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.56
ACD/KOC (pH 5.5): 354.15
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.56
ACD/KOC (pH 7.4): 354.15
Polar Surface Area: 0 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 37.0±5.0 dyne/cm
Molar Volume: 109.2±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  37.39
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.316E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  0.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5074
   Biowin2 (Non-Linear Model)     :   0.4031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5173
   Biowin6 (MITI Non-Linear Model):   0.4604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0466
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9514
     BioHC Half-Life (days)     :  89.4078

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  683 Pa (5.12 mm Hg)
  Log Koa (Koawin est  ): 3.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-009 
       Octanol/air (Koa) model:  3.13E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.59E-007 
       Mackay model           :  3.52E-007 
       Octanol/air (Koa) model:  2.5E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.8113 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 2.55E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  938.3
      Log Koc:  2.972 

 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 = 1.913 (BCF = 81.9)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.0471 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.123  hours
    Half-Life from Model Lake :      103.4  hours   (4.308 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.01  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     5.80  percent
    Total to Air:               89.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.512           0.526        1000       
   Water     63              900          1000       
   Soil      33              1.8e+003     1000       
   Sediment  3.52            8.1e+003     0          
     Persistence Time: 124 hr

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