ChemSpider 2D Image | 1,3-Dimethylcyclobutane | C6H12

1,3-Dimethylcyclobutane

  • Molecular FormulaC6H12
  • Average mass84.160 Da
  • Monoisotopic mass84.093903 Da
  • ChemSpider ID394991

More details:






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

1,3-Dimethylcyclobutan [German] [ACD/IUPAC Name]
1,3-Dimethylcyclobutane [ACD/IUPAC Name]
1,3-Diméthylcyclobutane [French] [ACD/IUPAC Name]
Cyclobutane, 1,3-dimethyl
Cyclobutane, 1,3-dimethyl- [ACD/Index Name]
cyclobutane, 1,3-dimethyl-, cis-
2398-09-6 [RN]
2398-10-9 [RN]
cis-1,3-Dimethylcyclobutane
trans-1,3-Dimethylcyclobutane

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

Density: 0.8±0.1 g/cm3
Boiling Point: 66.1±7.0 °C at 760 mmHg
Vapour Pressure: 166.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.5±0.8 kJ/mol
Flash Point: -28.1±11.7 °C
Index of Refraction: 1.416
Molar Refractivity: 27.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.38
ACD/KOC (pH 5.5): 969.47
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.38
ACD/KOC (pH 7.4): 969.47
Polar Surface Area: 0 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 21.5±3.0 dyne/cm
Molar Volume: 111.0±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  70.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  138  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  96.6
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-001  atm-m3/mole
   Group Method:   2.81E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  1.018  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0132  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5269
   Biowin6 (MITI Non-Linear Model):   0.5864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5158
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5280
     BioHC Half-Life (days)     :   3.3726

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.8E+004 Pa (135 mm Hg)
  Log Koa (Koawin est  ): 2.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-010 
       Octanol/air (Koa) model:  2.52E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-009 
       Mackay model           :  1.33E-008 
       Octanol/air (Koa) model:  2.02E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7695 E-12 cm3/molecule-sec
      Half-Life =     3.862 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.6
      Log Koc:  2.106 

 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 = 1.632 (BCF = 42.86)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.255 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9382  hours   (56.29 min)
    Half-Life from Model Lake :      87.16  hours   (3.632 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.01  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:               96.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.2            92.7         1000       
   Water     54.2            360          1000       
   Soil      3.62            720          1000       
   Sediment  0.959           3.24e+003    0          
     Persistence Time: 113 hr




                    

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