ChemSpider 2D Image | brometone | C4H7Br3O

brometone

  • Molecular FormulaC4H7Br3O
  • Average mass310.810 Da
  • Monoisotopic mass307.804688 Da
  • ChemSpider ID6184

More details:

Featured data source
The Merck Index Online

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

1,1,1-Tribrom-2-methyl-2-propanol [German] [ACD/IUPAC Name]
1,1,1-Tribromo-2-methyl-2-propanol [ACD/IUPAC Name]
1,1,1-Tribromo-2-méthyl-2-propanol [French] [ACD/IUPAC Name]
1,1,1-tribromo-2-methyl-2-propanol|2-METHYL-1,1,1-TRIBROMO-2-PROPANOL
1,1,1-Tribromo-2-methylpropan-2-ol
200-931-4 [EINECS]
2-Propanol, 1,1,1-tribromo-2-methyl- [ACD/Index Name]
2-Tribromomethyl-2-propanol
76-08-4 [RN]
Acetone-bromoform
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H9LQ7C4SAQ [DBID]
AI3-02251 [DBID]
AI3-14655 [DBID]
AIDS017553 [DBID]
AIDS-017553 [DBID]
BRN 1340501 [DBID]
HSDB 5212 [DBID]
NSC 25943 [DBID]
NSC 2865 [DBID]
NSC25943 [DBID]
More...

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

Density: 2.4±0.1 g/cm3
Boiling Point: 254.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.1±6.0 kJ/mol
Flash Point: 107.6±25.9 °C
Index of Refraction: 1.603
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.10
ACD/KOC (pH 5.5): 668.53
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.10
ACD/KOC (pH 7.4): 668.53
Polar Surface Area: 20 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 131.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-005  (Modified Grain method)
    MP  (exp database):  169 deg C
    Subcooled liquid VP: 0.0023 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):  335.3
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2317.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.123E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -6.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0932
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1749  (months      )
   Biowin4 (Primary Survey Model) :   3.1986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2138
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0857
 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):  0.307 Pa (0.0023 mm Hg)
  Log Koa (Koawin est  ): 8.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-006 
       Octanol/air (Koa) model:  0.000139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000353 
       Mackay model           :  0.000782 
       Octanol/air (Koa) model:  0.011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1736 E-12 cm3/molecule-sec
      Half-Life =     9.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.797
      Log Koc:  0.832 

 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 = 1.113 (BCF = 12.96)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+005  hours   (4461 days)
    Half-Life from Model Lake : 1.168E+006  hours   (4.868E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.0576          219          1000       
   Water     16.9            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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