ChemSpider 2D Image | 4-Bromo-1-pentene | C5H9Br

4-Bromo-1-pentene

  • Molecular FormulaC5H9Br
  • Average mass149.029 Da
  • Monoisotopic mass147.988754 Da
  • ChemSpider ID124989

More details:

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

1-Pentene, 4-bromo- [ACD/Index Name]
4-Brom-1-penten [German] [ACD/IUPAC Name]
4-Bromo-1-pentene [ACD/IUPAC Name]
4-Bromo-1-pentène [French] [ACD/IUPAC Name]
31950-56-8 [RN]
4-bromopent-1-ene
MFCD20621242

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

Density: 1.2±0.1 g/cm3
Boiling Point: 118.2±9.0 °C at 760 mmHg
Vapour Pressure: 20.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±3.0 kJ/mol
Flash Point: 25.9±6.7 °C
Index of Refraction: 1.457
Molar Refractivity: 32.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.12
ACD/KOC (pH 5.5): 653.16
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.12
ACD/KOC (pH 7.4): 653.16
Polar Surface Area: 0 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 119.7±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  29  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  240.8
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  420.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-002  atm-m3/mole
   Group Method:   7.05E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.362E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -0.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.026
      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)    :   0.3832
   Biowin6 (MITI Non-Linear Model):   0.1303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7552
 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):  3.65E+003 Pa (27.4 mm Hg)
  Log Koa (Koawin est  ): 3.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-010 
       Octanol/air (Koa) model:  2.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.97E-008 
       Mackay model           :  6.57E-008 
       Octanol/air (Koa) model:  2.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4603 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.77E-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 = 1.556 (BCF = 36.02)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.00705 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.347  hours
    Half-Life from Model Lake :      117.1  hours   (4.877 days)

 Removal In Wastewater Treatment:
    Total removal:              74.08  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.95  percent
    Total to Air:               71.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.38            6.64         1000       
   Water     42.5            360          1000       
   Soil      52.5            720          1000       
   Sediment  0.623           3.24e+003    0          
     Persistence Time: 148 hr

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