ChemSpider 2D Image | (2R)-2,3-Dibromo-1-propanol | C3H6Br2O

(2R)-2,3-Dibromo-1-propanol

  • Molecular FormulaC3H6Br2O
  • Average mass217.887 Da
  • Monoisotopic mass215.878525 Da
  • ChemSpider ID5367514

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2,3-Dibrom-1-propanol [German] [ACD/IUPAC Name]
(2R)-2,3-Dibromo-1-propanol [ACD/IUPAC Name]
(2R)-2,3-Dibromo-1-propanol [French] [ACD/IUPAC Name]
1-Propanol, 2,3-dibromo-, (2R)- [ACD/Index Name]
(2S)-2,3-dibromopropan-1-ol
2,3-Dibromopropanol
202-480-9 [EINECS]
83165-35-9 [RN]
96-13-9 [RN]
MFCD24459098
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01693327 [DBID]
ZINC02041178 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 203.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 51.1±6.0 kJ/mol
Flash Point: 107.0±23.2 °C
Index of Refraction: 1.556
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.63
ACD/KOC (pH 5.5): 87.53
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 87.53
Polar Surface Area: 20 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 102.3±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0248  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  95-97 @ 10 mm Hg deg C
    VP  (exp database):  9.18E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.719e+004
       log Kow used: 0.96 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.2e+004 mg/L (25 deg C)
        Exper. Ref:  LANDE,SS ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28085 mg/L
    Wat Sol (Exper. database match) =  52000.00
       Exper. Ref:  LANDE,SS ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-008  atm-m3/mole
   Group Method:   2.45E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.136E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -5.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7102
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9355  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4667
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5731
 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):  12.2 Pa (0.0918 mm Hg)
  Log Koa (Koawin est  ): 6.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-007 
       Octanol/air (Koa) model:  8.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.85E-006 
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  6.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0714 E-12 cm3/molecule-sec
      Half-Life =     5.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.957
      Log Koc:  0.597 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.528E+005  hours   (1.47E+004 days)
    Half-Life from Model Lake : 3.848E+006  hours   (1.603E+005 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       0.0547          124          1000       
   Water     35              360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr

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