ChemSpider 2D Image | (Bromomethyl)cyclobutane | C5H9Br

(Bromomethyl)cyclobutane

  • Molecular FormulaC5H9Br
  • Average mass149.029 Da
  • Monoisotopic mass147.988754 Da
  • ChemSpider ID2016402

More details:

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

(Brommethyl)cyclobutan [German] [ACD/IUPAC Name]
(Bromomethyl)cyclobutane [ACD/IUPAC Name]
(Bromométhyl)cyclobutane [French] [ACD/IUPAC Name]
17247-58-4 [RN]
Cyclobutane, (bromomethyl)- [ACD/Index Name]
Cyclobutylmethyl bromide
L4TJ A1E [WLN]
(bromomethyl)​cyclobutane
(bromomethyl)cyclobutane(rs20005868)
(BROMOMETHYL)CYCLOBUTANE|(BROMOMETHYL)CYCLOBUTANE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00040960 [DBID]
441171_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 124.0±8.0 °C at 760 mmHg
Vapour Pressure: 15.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 43.9±13.6 °C
Index of Refraction: 1.499
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.10
ACD/KOC (pH 5.5): 556.78
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.10
ACD/KOC (pH 7.4): 556.78
Polar Surface Area: 0 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 105.2±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  229.7
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  624.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-002  atm-m3/mole
   Group Method:   3.15E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.817E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -0.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6304
   Biowin2 (Non-Linear Model)     :   0.0279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8988  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4866
   Biowin6 (MITI Non-Linear Model):   0.2103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9006
 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):  1.43E+003 Pa (10.7 mm Hg)
  Log Koa (Koawin est  ): 3.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-009 
       Octanol/air (Koa) model:  4.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-008 
       Mackay model           :  1.68E-007 
       Octanol/air (Koa) model:  3.69E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8867 E-12 cm3/molecule-sec
      Half-Life =     5.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.2
      Log Koc:  2.182 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.966E-011  L/mol-sec
  Kb Half-Life at pH 8: 3.681E+008  years  
  Kb Half-Life at pH 7: 3.681E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.575 (BCF = 37.58)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.00315 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.473  hours
    Half-Life from Model Lake :      118.4  hours   (4.934 days)

 Removal In Wastewater Treatment:
    Total removal:              57.15  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.57  percent
    Total to Air:               53.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18              136          1000       
   Water     25.9            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.395           3.24e+003    0          
     Persistence Time: 249 hr

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