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

4-Bromo-2-pentene

  • Molecular FormulaC5H9Br
  • Average mass149.029 Da
  • Monoisotopic mass147.988754 Da
  • ChemSpider ID4515287

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-Brom-2-penten [German] [ACD/IUPAC Name]
(2E)-4-Bromo-2-pentene [ACD/IUPAC Name]
(2E)-4-Bromo-2-pentène [French] [ACD/IUPAC Name]
1809-26-3 [RN]
2-Pentene, 4-bromo-, (2E)- [ACD/Index Name]
4-Bromo-2-pentene [ACD/IUPAC Name]
1-PROPENE, 3-BROMODIMETHYL-
23068-95-3 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 119.7±9.0 °C at 760 mmHg
Vapour Pressure: 18.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.3±3.0 kJ/mol
Flash Point: 22.6±10.2 °C
Index of Refraction: 1.470
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.79
ACD/KOC (pH 5.5): 545.86
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.79
ACD/KOC (pH 7.4): 545.86
Polar Surface Area: 0 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 118.2±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  281.1
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  898.26 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 :   2.32E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.388E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -0.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.873
      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)    :   0.3280
   Biowin6 (MITI Non-Linear Model):   0.0881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7231
 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):  2.49E+003 Pa (18.7 mm Hg)
  Log Koa (Koawin est  ): 2.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-009 
       Octanol/air (Koa) model:  1.83E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.35E-008 
       Mackay model           :  9.63E-008 
       Octanol/air (Koa) model:  1.47E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1418 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.7418 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.246 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.983 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.99E-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 = 1.496 (BCF = 31.33)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.0232 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.277  hours
    Half-Life from Model Lake :      116.3  hours   (4.845 days)

 Removal In Wastewater Treatment:
    Total removal:              90.14  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.14  percent
    Total to Air:               87.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            1.44         1000       
   Water     69.8            360          1000       
   Soil      27.5            720          1000       
   Sediment  0.886           3.24e+003    0          
     Persistence Time: 88.6 hr

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