ChemSpider 2D Image | 3-(4-Bromophenyl)propanoic acid | C9H9BrO2

3-(4-Bromophenyl)propanoic acid

  • Molecular FormulaC9H9BrO2
  • Average mass229.071 Da
  • Monoisotopic mass227.978592 Da
  • ChemSpider ID2017295

More details:






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

1643-30-7 [RN]
3-(4-Bromophenyl)propanoic acid [ACD/IUPAC Name]
3-(4-Bromophenyl)propionic acid
3-(4-Bromo-phenyl)-propionic acid
3-(4-Bromphenyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(4-bromophényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-bromo- [ACD/Index Name]
[1643-30-7]
1643-29-8 [RN]
3- PROPIONICACID
More...

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

MFCD01310793 [DBID]
595438_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-03535]
    • Safety:

      20/21/36/37/39 Novochemy [NC-03535]
      26-37 Alfa Aesar H26785
      36/37/38 Alfa Aesar H26785
      36/37/38 Novochemy [NC-03535]
      GHS07; GHS09 Novochemy [NC-03535]
      H315-H319-H335 Alfa Aesar H26785
      H332; H403 Novochemy [NC-03535]
      HARMFUL / IRRITANT Alfa Aesar H26785
      Harmful/Irritant SynQuest 2721-9-07
      IRRITANT Matrix Scientific 004941
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H26785
      P301+P310; P337+P313 Novochemy [NC-03535]
      R52/53 Novochemy [NC-03535]
      Warning Alfa Aesar H26785
      Warning Novochemy [NC-03535]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H26785
      Xn Abblis Chemicals AB1007802

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

Density: 1.5±0.1 g/cm3
Boiling Point: 336.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 157.2±20.9 °C
Index of Refraction: 1.579
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 6.05
ACD/KOC (pH 5.5): 67.81
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.07
Polar Surface Area: 37 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 149.6±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000118  (Modified Grain method)
    Subcooled liquid VP: 0.00063 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):  148.3
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  532.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-008  atm-m3/mole
   Group Method:   3.62E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.398E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -6.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6555
   Biowin2 (Non-Linear Model)     :   0.3314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8467  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4052
   Biowin6 (MITI Non-Linear Model):   0.3396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5453
 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):  0.084 Pa (0.00063 mm Hg)
  Log Koa (Koawin est  ): 9.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-005 
       Octanol/air (Koa) model:  0.000388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00285 
       Octanol/air (Koa) model:  0.0301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0258 E-12 cm3/molecule-sec
      Half-Life =     2.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00207 (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: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.448E+005  hours   (1.02E+004 days)
    Half-Life from Model Lake : 2.671E+006  hours   (1.113E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0619          63.8         1000       
   Water     16.7            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.393           3.24e+003    0          
     Persistence Time: 770 hr




                    

Click to predict properties on the Chemicalize site






Advertisement