ChemSpider 2D Image | 1,2-Bis(methylene)cyclobutane | C6H8

1,2-Bis(methylene)cyclobutane

  • Molecular FormulaC6H8
  • Average mass80.128 Da
  • Monoisotopic mass80.062599 Da
  • ChemSpider ID123223

More details:

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

1,2-Bis(methylene)cyclobutane [ACD/IUPAC Name]
1,2-Dimethylencyclobutan [German] [ACD/IUPAC Name]
1,2-Diméthylènecyclobutane [French] [ACD/IUPAC Name]
Cyclobutane, 1,2-bis(methylene)- [ACD/Index Name]
Cyclobutane, 1,2-dimethylene-
1,2-Bismethylenecyclobutane
1,2-Dimethylenecyclobutane
14296-80-1 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 64.0±0.0 °C at 760 mmHg
Vapour Pressure: 179.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 29.3±0.8 kJ/mol
Flash Point: -20.4±13.0 °C
Index of Refraction: 1.456
Molar Refractivity: 26.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.10
ACD/KOC (pH 5.5): 523.23
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.10
ACD/KOC (pH 7.4): 523.23
Polar Surface Area: 0 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 21.1±5.0 dyne/cm
Molar Volume: 98.7±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  72.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  180  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  64 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  101
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  637.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-002  atm-m3/mole
   Group Method:   8.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.879E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  0.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7094
   Biowin2 (Non-Linear Model)     :   0.8666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0221  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5380
   Biowin6 (MITI Non-Linear Model):   0.6899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3020
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6407
     BioHC Half-Life (days)     :   4.3727

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.36E+004 Pa (177 mm Hg)
  Log Koa (Koawin est  ): 2.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-010 
       Octanol/air (Koa) model:  7.45E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.59E-009 
       Mackay model           :  1.02E-008 
       Octanol/air (Koa) model:  5.96E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.6433 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.38E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.2
      Log Koc:  2.115 

 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 = 1.622 (BCF = 41.85)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.00888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.9725  hours   (58.35 min)
    Half-Life from Model Lake :      85.67  hours   (3.569 days)

 Removal In Wastewater Treatment:
    Total removal:              78.22  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     3.33  percent
    Total to Air:               74.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.623           0.826        1000       
   Water     44.5            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.772           3.24e+003    0          
     Persistence Time: 141 hr

Click to predict properties on the Chemicalize site


Advertisement