ChemSpider 2D Image | (2R)-2-Bromopentanoic acid | C5H9BrO2

(2R)-2-Bromopentanoic acid

  • Molecular FormulaC5H9BrO2
  • Average mass181.028 Da
  • Monoisotopic mass179.978592 Da
  • ChemSpider ID5360307

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Bromopentanoic acid [ACD/IUPAC Name]
(2R)-2-Brompentansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-bromopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 2-bromo-, (2R)- [ACD/Index Name]
(R)-2-bromo-valeric acid
42990-12-5 [RN]
PENTANOIC ACID, 2-BROMO-, (R)-

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 232.2±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±6.0 kJ/mol
    Flash Point: 94.2±19.8 °C
    Index of Refraction: 1.490
    Molar Refractivity: 34.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): -1.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 13.7±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 119.3±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0325  (Modified Grain method)
    BP  (exp database):  132-135 @ 25 mm Hg deg C
    Subcooled liquid VP: 0.0477 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):  3698
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15671 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 :   1.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -5.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6879
   Biowin2 (Non-Linear Model)     :   0.0335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1927  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0075  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5001
   Biowin6 (MITI Non-Linear Model):   0.2070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1885
 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):  6.36 Pa (0.0477 mm Hg)
  Log Koa (Koawin est  ): 7.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-007 
       Octanol/air (Koa) model:  2.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.7E-005 
       Mackay model           :  3.77E-005 
       Octanol/air (Koa) model:  0.000219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8657 E-12 cm3/molecule-sec
      Half-Life =     3.732 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.752
      Log Koc:  0.829 

 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: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5324  hours   (221.8 days)
    Half-Life from Model Lake : 5.819E+004  hours   (2425 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76            89.6         1000       
   Water     28.1            360          1000       
   Soil      70.1            720          1000       
   Sediment  0.0839          3.24e+003    0          
     Persistence Time: 553 hr

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