ChemSpider 2D Image | 1-(Bromomethyl)cyclopentene | C6H9Br


  • Molecular FormulaC6H9Br
  • Average mass161.040 Da
  • Monoisotopic mass159.988754 Da
  • ChemSpider ID9248874

More details:

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

1-(Brommethyl)cyclopenten [German] [ACD/IUPAC Name]
1-(Bromomethyl)cyclopentene [ACD/IUPAC Name]
1-(Bromométhyl)cyclopentène [French] [ACD/IUPAC Name]
Cyclopentene, 1-(bromomethyl)- [ACD/Index Name]
69543-15-3 [RN]
MFCD17015938 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 149.8±19.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 40.9±13.0 °C
Index of Refraction: 1.526
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.31
ACD/KOC (pH 5.5): 1797.58
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.31
ACD/KOC (pH 7.4): 1797.58
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 114.2±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  91.38
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  425.21 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.632E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -0.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6247
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8722  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4446
   Biowin6 (MITI Non-Linear Model):   0.1806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7876
 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):  348 Pa (2.61 mm Hg)
  Log Koa (Koawin est  ): 3.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-009 
       Octanol/air (Koa) model:  8.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-007 
       Mackay model           :  6.9E-007 
       Octanol/air (Koa) model:  6.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6804 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.869 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.654375 E-17 cm3/molecule-sec
      Half-Life =     0.172 Days (at 7E11 mol/cm3)
      Half-Life =      4.133 Hrs
   Fraction sorbed to airborne particulates (phi): 5.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 1.887 (BCF = 77.17)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.341  hours
    Half-Life from Model Lake :        121  hours   (5.043 days)

 Removal In Wastewater Treatment:
    Total removal:              86.77  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     5.91  percent
    Total to Air:               80.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            1.96         1000       
   Water     40.4            360          1000       
   Soil      56.9            720          1000       
   Sediment  1.35            3.24e+003    0          
     Persistence Time: 153 hr


Click to predict properties on the Chemicalize site

Feedback Form