ChemSpider 2D Image | 2-Bromo-1-pentene | C5H9Br

2-Bromo-1-pentene

  • Molecular FormulaC5H9Br
  • Average mass149.029 Da
  • Monoisotopic mass147.988754 Da
  • ChemSpider ID10179121

More details:

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

1-Pentene, 2-bromo- [ACD/Index Name]
2-Brom-1-penten [German] [ACD/IUPAC Name]
2-Bromo-1-pentene [ACD/IUPAC Name]
2-Bromo-1-pentène [French] [ACD/IUPAC Name]
31844-95-8 [RN]
2-Bromo-1-pentene|2-Bromopent-1-ene
2-Bromopent-1-ene
2-BROMOPENT-1-ENE|2-BROMOPENT-1-ENE
4-bromo-4-pentene
MFCD28045563

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

Density: 1.3±0.1 g/cm3
Boiling Point: 107.5±0.0 °C at 760 mmHg
Vapour Pressure: 31.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 29.3±15.1 °C
Index of Refraction: 1.458
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.56
ACD/KOC (pH 5.5): 957.35
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.56
ACD/KOC (pH 7.4): 957.35
Polar Surface Area: 0 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 119.1±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  189
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  580.82 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 :   3.40E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.179E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  0.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.907
      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)    :   0.4771
   Biowin6 (MITI Non-Linear Model):   0.1982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0205
 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):  2.63E+003 Pa (19.7 mm Hg)
  Log Koa (Koawin est  ): 2.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-009 
       Octanol/air (Koa) model:  1.98E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-008 
       Mackay model           :  9.14E-008 
       Octanol/air (Koa) model:  1.59E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8289 E-12 cm3/molecule-sec
      Half-Life =     0.676 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.109 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.63E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 1.651 (BCF = 44.82)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.267  hours
    Half-Life from Model Lake :      116.2  hours   (4.841 days)

 Removal In Wastewater Treatment:
    Total removal:              93.08  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.02  percent
    Total to Air:               90.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.6            14.8         1000       
   Water     60.1            360          1000       
   Soil      25.1            720          1000       
   Sediment  1.1             3.24e+003    0          
     Persistence Time: 103 hr

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