ChemSpider 2D Image | Quadricyclane | C7H8


  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID71294

More details:

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

205-994-1 [EINECS]
278-06-8 [RN]
Quadricyclane [Wiki]
Tetracyclo[,7.04,6]heptan [German] [ACD/IUPAC Name]
Tetracyclo[,7.04,6]heptane [ACD/Index Name] [ACD/IUPAC Name]
Tétracyclo[,7.04,6]heptane [French] [ACD/IUPAC Name]
Tetracyclo( 2,6).0(sup 3,5))heptane

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

BRN 0906745 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 108.1±7.0 °C at 760 mmHg
Vapour Pressure: 30.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.3±0.8 kJ/mol
Flash Point: 11.1±0.0 °C
Index of Refraction: 1.716
Molar Refractivity: 26.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.18
ACD/KOC (pH 5.5): 645.85
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 59.18
ACD/KOC (pH 7.4): 645.85
Polar Surface Area: 0 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 67.3±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) =  2.20
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  Lodge,KB (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  87.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  26.3  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  112 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  119.1
       log Kow used: 2.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-002  atm-m3/mole
   Group Method:   1.25E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.677E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (exp database)
  Log Kaw used:  0.074  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5324
   Biowin6 (MITI Non-Linear Model):   0.3375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9528
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8549
     BioHC Half-Life (days)     :  71.6038

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.31E+003 Pa (24.8 mm Hg)
  Log Koa (Koawin est  ): 2.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-010 
       Octanol/air (Koa) model:  1.64E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-008 
       Mackay model           :  7.26E-008 
       Octanol/air (Koa) model:  1.32E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0631 E-12 cm3/molecule-sec
      Half-Life =    10.061 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.27E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  298.9
      Log Koc:  2.476 

 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 = 1.533 (BCF = 34.12)
       log Kow used: 2.90 (expkow database)

 Volatilization from Water:
    Henry LC:  0.029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9989  hours   (59.93 min)
    Half-Life from Model Lake :      91.38  hours   (3.808 days)

 Removal In Wastewater Treatment:
    Total removal:              91.95  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:               89.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.7            140          1000       
   Water     44.8            360          1000       
   Soil      16              720          1000       
   Sediment  0.622           3.24e+003    0          
     Persistence Time: 138 hr


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