ChemSpider 2D Image | UE7875000 | C3H5BrO2

UE7875000

  • Molecular FormulaC3H5BrO2
  • Average mass152.975 Da
  • Monoisotopic mass151.947281 Da
  • ChemSpider ID11066

More details:

Featured data source
The Merck Index Online

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

209-694-1 [EINECS]
3-Bromopropanoic acid [ACD/IUPAC Name]
3-Bromopropionic acid
3-Brompropansäure [German] [ACD/IUPAC Name]
590-92-1 [RN]
Acide 3-bromopropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-bromo- [ACD/Index Name]
PROPIONIC ACID, 3-BROMO-
UE7875000
β-Bromopropanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00002763 [DBID]
WFZ7CSR69R [DBID]
101281_ALDRICH [DBID]
18180_FLUKA [DBID]
18182_FLUKA [DBID]
AI3-18966 [DBID]
BRN 1071333 [DBID]
CCRIS 4693 [DBID]
HSDB 5496 [DBID]
NSC 2638 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 239.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.5±6.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.500
Molar Refractivity: 25.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.07
ACD/LogD (pH 7.4): -2.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 85.9±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0795  (Modified Grain method)
    MP  (exp database):  62.5 deg C
    Subcooled liquid VP: 0.178 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):  2.986e+004
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93704 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 :   8.38E-008  atm-m3/mole
   Group Method:   7.92E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.359E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -5.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7012
   Biowin2 (Non-Linear Model)     :   0.0491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2547  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0480  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6338
   Biowin6 (MITI Non-Linear Model):   0.3886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4339
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  23.7 Pa (0.178 mm Hg)
  Log Koa (Koawin est  ): 6.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  5.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-006 
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  4.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1639 E-12 cm3/molecule-sec
      Half-Life =     9.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   110.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.214
      Log Koc:  0.345 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.143E+004  hours   (3810 days)
    Half-Life from Model Lake : 9.976E+005  hours   (4.157E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.264           221          1000       
   Water     31.7            208          1000       
   Soil      67.9            416          1000       
   Sediment  0.059           1.87e+003    0          
     Persistence Time: 394 hr

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