ChemSpider 2D Image | 1,1-Dibromo-2-butylcyclopropane | C7H12Br2

1,1-Dibromo-2-butylcyclopropane

  • Molecular FormulaC7H12Br2
  • Average mass255.978 Da
  • Monoisotopic mass253.930557 Da
  • ChemSpider ID191682

More details:






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

1,1-Dibrom-2-butylcyclopropan [German] [ACD/IUPAC Name]
1,1-Dibromo-2-butylcyclopropane [ACD/IUPAC Name]
1,1-Dibromo-2-butylcyclopropane [French] [ACD/IUPAC Name]
5398-70-9 [RN]
Cyclopropane, 1,1-dibromo-2-butyl- [ACD/Index Name]
4-Pentylcyclohexanone [ACD/IUPAC Name]
61203-83-6 [RN]
CYCLOPROPANE,1,1-DIBROMO-2-BUTYL-
MFCD00100721

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

NSC4542 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 212.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 84.9±19.1 °C
Index of Refraction: 1.547
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 577.50
ACD/KOC (pH 5.5): 3298.52
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 577.50
ACD/KOC (pH 7.4): 3298.52
Polar Surface Area: 0 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 151.0±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.139  (Modified Grain method)
    Subcooled liquid VP: 0.169 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.974
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.837E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -1.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4578
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7776  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3925
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8201
 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):  22.5 Pa (0.169 mm Hg)
  Log Koa (Koawin est  ): 5.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-007 
       Octanol/air (Koa) model:  3.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-006 
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  3.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1626 E-12 cm3/molecule-sec
      Half-Life =     2.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  689.6
      Log Koc:  2.839 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.089E-012  L/mol-sec
  Kb Half-Life at pH 8: 5.372E+009  years  
  Kb Half-Life at pH 7: 5.372E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.514 (BCF = 326.5)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00236 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.03  hours
    Half-Life from Model Lake :      156.3  hours   (6.512 days)

 Removal In Wastewater Treatment:
    Total removal:              63.96  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    31.36  percent
    Total to Air:               32.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.53            61.7         1000       
   Water     15.2            360          1000       
   Soil      76.5            720          1000       
   Sediment  2.8             3.24e+003    0          
     Persistence Time: 423 hr




                    

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