ChemSpider 2D Image | Cinnamyl bromide | C9H9Br

Cinnamyl bromide

  • Molecular FormulaC9H9Br
  • Average mass197.072 Da
  • Monoisotopic mass195.988754 Da
  • ChemSpider ID4512814
  • Double-bond stereo - Double-bond stereo


More details:






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

[(1E)-3-Brom-1-propen-1-yl]benzol [German] [ACD/IUPAC Name]
[(1E)-3-Bromo-1-propen-1-yl]benzene [ACD/IUPAC Name]
[(1E)-3-Bromo-1-propén-1-yl]benzène [French] [ACD/IUPAC Name]
[(1E)-3-Bromo-1-propenyl]benzene
[(1E)-3-Bromoprop-1-en-1-yl]benzene
Benzene, [(1E)-3-bromo-1-propen-1-yl]- [ACD/Index Name]
Cinnamyl bromide
trans-Cinnamyl bromide
(3-bromoprop-1-en-1-yl)benzene
(3-Bromo-propenyl)-benzene
More...

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

18080_FLUKA [DBID]
C81217_ALDRICH [DBID]
MFCD00000245 [DBID]
NSC78446 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 212.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.611
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 204.40
ACD/KOC (pH 5.5): 1568.35
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 204.40
ACD/KOC (pH 7.4): 1568.35
Polar Surface Area: 0 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 143.6±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0375  (Modified Grain method)
    MP  (exp database):  34 deg C
    Subcooled liquid VP: 0.0452 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  34.51
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.869 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 :   4.99E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.818E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -1.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7356
   Biowin2 (Non-Linear Model)     :   0.0806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8146  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3255
   Biowin6 (MITI Non-Linear Model):   0.0671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8151
 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):  6.03 Pa (0.0452 mm Hg)
  Log Koa (Koawin est  ): 5.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E-007 
       Octanol/air (Koa) model:  5.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.8E-005 
       Mackay model           :  3.98E-005 
       Octanol/air (Koa) model:  4.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9587 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.7347 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.855 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.530 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.945000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.890000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.213 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    14.552 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 2.111 (BCF = 129.2)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.000499 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.08  hours
    Half-Life from Model Lake :      151.3  hours   (6.305 days)

 Removal In Wastewater Treatment:
    Total removal:              30.79  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    15.40  percent
    Total to Air:               15.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.741           4.77         1000       
   Water     17.8            360          1000       
   Soil      80.4            720          1000       
   Sediment  1.08            3.24e+003    0          
     Persistence Time: 409 hr




                    

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