ChemSpider 2D Image | Tris(methylene)cyclopropane | C6H6


  • Molecular FormulaC6H6
  • Average mass78.112 Da
  • Monoisotopic mass78.046951 Da
  • ChemSpider ID121513

More details:

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

Cyclopropane, tris(methylene)- [ACD/Index Name]
Trimethylencyclopropan [German] [ACD/IUPAC Name]
Triméthylènecyclopropane [French] [ACD/IUPAC Name]
Tris(methylene)cyclopropane [ACD/IUPAC Name]
3227-90-5 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 78.0±7.0 °C at 760 mmHg
Vapour Pressure: 104.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.6±0.8 kJ/mol
Flash Point: -20.6±13.0 °C
Index of Refraction: 1.474
Molar Refractivity: 26.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.64
ACD/KOC (pH 5.5): 354.92
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.64
ACD/KOC (pH 7.4): 354.92
Polar Surface Area: 0 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 19.4±5.0 dyne/cm
Molar Volume: 93.9±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  64.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  178  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  119.3
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  408.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.533E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  0.304  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.8698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5169
   Biowin6 (MITI Non-Linear Model):   0.6087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3949
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4499
     BioHC Half-Life (days)     :   2.8179

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.33E+004 Pa (175 mm Hg)
  Log Koa (Koawin est  ): 2.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-010 
       Octanol/air (Koa) model:  1.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-009 
       Mackay model           :  1.03E-008 
       Octanol/air (Koa) model:  8.3E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.2614 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 7.46E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.2
      Log Koc:  2.076 

 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 = 1.560 (BCF = 36.3)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.0492 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9124  hours   (54.74 min)
    Half-Life from Model Lake :      84.06  hours   (3.502 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.08  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.33  percent
    Total to Air:               92.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.03            2.13         1000       
   Water     77.6            360          1000       
   Soil      18.2            720          1000       
   Sediment  1.14            3.24e+003    0          
     Persistence Time: 79.4 hr


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