ChemSpider 2D Image | Bromocyclobutane | C4H7Br

Bromocyclobutane

  • Molecular FormulaC4H7Br
  • Average mass135.002 Da
  • Monoisotopic mass133.973099 Da
  • ChemSpider ID70487

More details:

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

224-530-9 [EINECS]
4399-47-7 [RN]
Bromcyclobutan [German] [ACD/IUPAC Name]
Bromocyclobutane [ACD/IUPAC Name]
Bromocyclobutane [French] [ACD/IUPAC Name]
Cyclobutane, bromo- [ACD/Index Name]
Cyclobutyl bromide
[4399-47-7] [RN]
224-530-9MFCD00001317
bromo-cyclobutane
More...

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

MFCD00001317 [DBID]
16780_FLUKA [DBID]
226998_ALDRICH [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 107.1±9.0 °C at 760 mmHg
Vapour Pressure: 32.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 22.2±0.0 °C
Index of Refraction: 1.527
Molar Refractivity: 26.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.19
ACD/KOC (pH 5.5): 350.45
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.19
ACD/KOC (pH 7.4): 350.45
Polar Surface Area: 0 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 85.3±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  691.5
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1948.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-003  atm-m3/mole
   Group Method:   1.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.912E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -0.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6371
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9298  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4789
   Biowin6 (MITI Non-Linear Model):   0.2062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8746
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.88E+003 Pa (29.1 mm Hg)
  Log Koa (Koawin est  ): 2.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-010 
       Octanol/air (Koa) model:  1.98E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.79E-008 
       Mackay model           :  6.19E-008 
       Octanol/air (Koa) model:  1.58E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9217 E-12 cm3/molecule-sec
      Half-Life =    11.605 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.49E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.78
      Log Koc:  1.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.274E-011  L/mol-sec
  Kb Half-Life at pH 8: 6.709E+008  years  
  Kb Half-Life at pH 7: 6.709E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.197 (BCF = 15.73)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.561  hours
    Half-Life from Model Lake :      114.5  hours   (4.769 days)

 Removal In Wastewater Treatment:
    Total removal:              43.68  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:               41.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.5            278          1000       
   Water     30.2            360          1000       
   Soil      44.2            720          1000       
   Sediment  0.197           3.24e+003    0          
     Persistence Time: 223 hr

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