ChemSpider 2D Image | (1R,3S,4S,7R)-3-Bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one | C10H14Br2O

(1R,3S,4S,7R)-3-Bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

  • Molecular FormulaC10H14Br2O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5305984

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3S,4S,7R)-3-Brom-7-(brommethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
(1R,3S,4S,7R)-3-Bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
(1R,3S,4S,7R)-3-Bromo-7-(bromométhyl)-1,7-diméthylbicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-one, 3-bromo-7-(bromomethyl)-1,7-dimethyl-, (1R,3S,4S,7R)- [ACD/Index Name]
3-endo-9-dibromo-1,7,7-trimethylbicyclo<2.2.1>heptan-2-one
MFCD00010641

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

ZINC00157957 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000457  (Modified Grain method)
    Subcooled liquid VP: 0.00229 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):  8.062
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -4.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1466
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1252  (months      )
   Biowin4 (Primary Survey Model) :   3.1421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3509
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1996
 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):  0.305 Pa (0.00229 mm Hg)
  Log Koa (Koawin est  ): 8.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-006 
       Octanol/air (Koa) model:  2.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000355 
       Mackay model           :  0.000785 
       Octanol/air (Koa) model:  0.00236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8386 E-12 cm3/molecule-sec
      Half-Life =     1.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00057 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  355.4
      Log Koc:  2.551 

 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 = 2.117 (BCF = 130.8)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1110  hours   (46.26 days)
    Half-Life from Model Lake : 1.226E+004  hours   (510.8 days)

 Removal In Wastewater Treatment:
    Total removal:              17.25  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    16.99  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.528           29           1000       
   Water     13.5            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  1.75            1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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