ChemSpider 2D Image | 1,2-Diethylcyclobutane | C8H16


  • Molecular FormulaC8H16
  • Average mass112.213 Da
  • Monoisotopic mass112.125198 Da
  • ChemSpider ID39696

More details:

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

1,2-Diethylcyclobutan [German] [ACD/IUPAC Name]
1,2-Diethylcyclobutane [ACD/IUPAC Name]
1,2-Diéthylcyclobutane [French] [ACD/IUPAC Name]
Cyclobutane, 1,2-diethyl- [ACD/Index Name]
Cyclobutane, 1,2-diethyl-, cis-
Cyclobutane, 1,2-diethyl-, trans-
1,2-Diethylcyclobutane, (E)-
1,2-Diethylcyclobutane, (Z)-
61141-83-1 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 122.3±7.0 °C at 760 mmHg
Vapour Pressure: 16.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.5±0.8 kJ/mol
Flash Point: 12.5±11.7 °C
Index of Refraction: 1.422
Molar Refractivity: 37.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 847.29
ACD/KOC (pH 5.5): 4339.96
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 847.29
ACD/KOC (pH 7.4): 4339.96
Polar Surface Area: 0 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 146.1±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.67
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-001  atm-m3/mole
   Group Method:   5.60E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.455E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  1.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.8046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9512  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5423
   Biowin6 (MITI Non-Linear Model):   0.5982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5678
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6608
     BioHC Half-Life (days)     :   4.5790

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.43E+003 Pa (18.2 mm Hg)
  Log Koa (Koawin est  ): 2.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-009 
       Octanol/air (Koa) model:  1.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-008 
       Mackay model           :  9.89E-008 
       Octanol/air (Koa) model:  1.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4452 E-12 cm3/molecule-sec
      Half-Life =     1.964 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  486.3
      Log Koc:  2.687 

 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 = 2.388 (BCF = 244.5)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.45 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      100.6  hours   (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.50  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    17.52  percent
    Total to Air:               81.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       27.1            47.1         1000       
   Water     51.2            360          1000       
   Soil      15.1            720          1000       
   Sediment  6.66            3.24e+003    0          
     Persistence Time: 120 hr


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