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Search term: 132885-82-6 (Found by approved synonym)
ChemSpider 2D Image | 3-Bromo-4'-tert-butylbenzophenone | C17H17BrO

3-Bromo-4'-tert-butylbenzophenone

  • Molecular FormulaC17H17BrO
  • Average mass317.220 Da
  • Monoisotopic mass316.046265 Da
  • ChemSpider ID2037617

More details:

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

(3-Bromophenyl)(4-tert-butylphenyl)methanone
(3-Bromophenyl)[4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
(3-Bromophényl)[4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
(3-Bromphenyl)[4-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
132885-82-6 [RN]
3-Bromo-4'-tert-butylbenzophenone
Methanone, (3-bromophenyl)[4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
(3-Bromophenyl)(4-(tert-butyl)phenyl)methanone
(3-bromophenyl)-(4-tert-butylphenyl)methanone
(3-bromo-phenyl)-(4-tert-butyl-phenyl)-methanone
More...

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

CCRIS 4693 [DBID]
ZINC04241305 [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: 399.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 28.1±13.3 °C
Index of Refraction: 1.570
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6713.31
ACD/KOC (pH 5.5): 19094.68
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6713.31
ACD/KOC (pH 7.4): 19094.68
Polar Surface Area: 17 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 250.4±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-006  (Modified Grain method)
    Subcooled liquid VP: 4.3E-005 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):  0.0812
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.144E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -4.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3091
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1275  (months      )
   Biowin4 (Primary Survey Model) :   3.0609  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1875
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8922
 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):  0.00573 Pa (4.3E-005 mm Hg)
  Log Koa (Koawin est  ): 10.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000523 
       Octanol/air (Koa) model:  0.00267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0185 
       Mackay model           :  0.0402 
       Octanol/air (Koa) model:  0.176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9352 E-12 cm3/molecule-sec
      Half-Life =     2.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.245E+004
      Log Koc:  4.095 

 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 = 3.039 (BCF = 1094)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      523.2  hours   (21.8 days)
    Half-Life from Model Lake :       5857  hours   (244 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.34            52           1000       
   Water     3.14            1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  57.8            1.3e+004     0          
     Persistence Time: 3.82e+003 hr

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