ChemSpider 2D Image | (1R,2R)-2-Bromo-1-indanol | C9H9BrO

(1R,2R)-2-Bromo-1-indanol

  • Molecular FormulaC9H9BrO
  • Average mass213.071 Da
  • Monoisotopic mass211.983673 Da
  • ChemSpider ID716967

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2R)-2-Brom-1-indanol [German] [ACD/IUPAC Name]
(1R,2R)-2-Bromo-1-indanol [ACD/IUPAC Name]
(1R,2R)-2-Bromo-1-indanol [French] [ACD/IUPAC Name]
(1r,2r)-2-bromoindan-1-ol
1H-Inden-1-ol, 2-bromo-2,3-dihydro-, (1R,2R)- [ACD/Index Name]
(±)-TRANS-2-BROMO-1-INDANOL
(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-ol
10368-44-2 [RN]
1H-Inden-1-ol, 2-bromo-2,3-dihydro-, (1R,2R)-rel-
5400-80-6 [RN]
More...

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

CCRIS 4693 [DBID]
ZINC00337059 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 318.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 146.3±27.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 47.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.02
    ACD/KOC (pH 5.5): 286.62
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.02
    ACD/KOC (pH 7.4): 286.62
    Polar Surface Area: 20 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 129.9±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000263 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):  1608
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1514.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -6.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8133
   Biowin2 (Non-Linear Model)     :   0.0592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3160
   Biowin6 (MITI Non-Linear Model):   0.0637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8970
 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):  0.0351 Pa (0.000263 mm Hg)
  Log Koa (Koawin est  ): 8.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-005 
       Octanol/air (Koa) model:  5.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00308 
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  0.00468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7703 E-12 cm3/molecule-sec
      Half-Life =     1.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.37
      Log Koc:  1.916 

 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 = 0.992 (BCF = 9.828)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.276E+004  hours   (2198 days)
    Half-Life from Model Lake : 5.757E+005  hours   (2.399E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.265           29.3         1000       
   Water     21.8            360          1000       
   Soil      77.8            720          1000       
   Sediment  0.0978          3.24e+003    0          
     Persistence Time: 677 hr

    Click to predict properties on the Chemicalize site


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