ChemSpider 2D Image | 3-(3-Bromophenyl)acrylic acid | C9H7BrO2

3-(3-Bromophenyl)acrylic acid

  • Molecular FormulaC9H7BrO2
  • Average mass227.055 Da
  • Monoisotopic mass225.962936 Da
  • ChemSpider ID33335

More details:

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

251-267-7 [EINECS]
2-Propenoic acid, 3-(3-bromophenyl)- [ACD/Index Name]
3-(3-Bromophenyl)-3-propenoic acid
3-(3-Bromophenyl)acrylic acid [ACD/IUPAC Name]
3-(3-Bromphenyl)acrylsäure [German] [ACD/IUPAC Name]
32862-97-8 [RN]
Acide 3-(3-bromophényl)acrylique [French] [ACD/IUPAC Name]
3-(3-Bromophenyl)acrylic acid, 3-(3-Bromophenyl)prop-2-enoic acid

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

Enamine_005087 [DBID]
MFCD00004382 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 344.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 161.9±23.2 °C
Index of Refraction: 1.648
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 2.69
ACD/KOC (pH 5.5): 31.08
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 141.2±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-005  (Modified Grain method)
    MP  (exp database):  177-179 deg C
    Subcooled liquid VP: 0.000507 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):  232.1
       log Kow used: 2.96 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  525 mg/L (25 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.54 mg/L
    Wat Sol (Exper. database match) =  525.00
       Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-009  atm-m3/mole
   Group Method:   8.48E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -6.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6018
   Biowin2 (Non-Linear Model)     :   0.2226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9260  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7522  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4298
   Biowin6 (MITI Non-Linear Model):   0.2984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4941
 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):  0.0676 Pa (0.000507 mm Hg)
  Log Koa (Koawin est  ): 9.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-005 
       Octanol/air (Koa) model:  0.00106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0016 
       Mackay model           :  0.00354 
       Octanol/air (Koa) model:  0.0785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4140 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.0740 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.994 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.332 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.21
      Log Koc:  1.893 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.04E+006  hours   (4.335E+004 days)
    Half-Life from Model Lake : 1.135E+007  hours   (4.729E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0148          8.22         1000       
   Water     17.1            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.266           3.24e+003    0          
     Persistence Time: 763 hr


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