ChemSpider 2D Image | [(1R,2R)-2-(Bromomethyl)-1,2-dimethyl-3-methylenecyclopentyl]methanol | C10H17BrO

[(1R,2R)-2-(Bromomethyl)-1,2-dimethyl-3-methylenecyclopentyl]methanol

  • Molecular FormulaC10H17BrO
  • Average mass233.145 Da
  • Monoisotopic mass232.046265 Da
  • ChemSpider ID1251909

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(1R,2R)-2-(Brommethyl)-1,2-dimethyl-3-methylencyclopentyl]methanol [German] [ACD/IUPAC Name]
[(1R,2R)-2-(Bromomethyl)-1,2-dimethyl-3-methylenecyclopentyl]methanol [ACD/IUPAC Name]
[(1R,2R)-2-(Bromométhyl)-1,2-diméthyl-3-méthylènecyclopentyl]méthanol [French] [ACD/IUPAC Name]
Cyclopentanemethanol, 2-(bromomethyl)-1,2-dimethyl-3-methylene-, (1R,2R)- [ACD/Index Name]
[(1R,2R)-2-(bromomethyl)-1,2-dimethyl-3-methylenecyclopentyl]methan-1-ol
[(1R,2R)-2-(bromomethyl)-1,2-dimethyl-3-methylidenecyclopentyl]methanol
1217804-75-5 [RN]
MFCD08436313

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

ZINC01448510 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 259.5±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±6.0 kJ/mol
    Flash Point: 103.2±9.5 °C
    Index of Refraction: 1.517
    Molar Refractivity: 55.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 115.05
    ACD/KOC (pH 5.5): 1039.43
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 115.05
    ACD/KOC (pH 7.4): 1039.43
    Polar Surface Area: 20 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 36.8±5.0 dyne/cm
    Molar Volume: 182.2±5.0 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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000284  (Modified Grain method)
    Subcooled liquid VP: 0.000752 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):  63.47
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -4.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3812
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5631
   Biowin6 (MITI Non-Linear Model):   0.1778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1652
 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):  0.1 Pa (0.000752 mm Hg)
  Log Koa (Koawin est  ): 7.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-005 
       Octanol/air (Koa) model:  2.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00239 
       Octanol/air (Koa) model:  0.00163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8567 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.218 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.7
      Log Koc:  2.028 

 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 = 2.162 (BCF = 145.1)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      582.1  hours   (24.25 days)
    Half-Life from Model Lake :       6478  hours   (269.9 days)

 Removal In Wastewater Treatment:
    Total removal:              19.14  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.84  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.159           3.75         1000       
   Water     17.6            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.14            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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