Found 427 results

Search term: MF = 'C_{16}H_{15}BrO'
ChemSpider 2D Image | (3-Bromophenyl)(4-isopropylphenyl)methanone | C16H15BrO

(3-Bromophenyl)(4-isopropylphenyl)methanone

  • Molecular FormulaC16H15BrO
  • Average mass303.194 Da
  • Monoisotopic mass302.030609 Da
  • ChemSpider ID2037784

More details:

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

(3-Bromophenyl)(4-isopropylphenyl)methanone [ACD/IUPAC Name]
(3-Bromophényl)(4-isopropylphényl)méthanone [French] [ACD/IUPAC Name]
(3-Bromphenyl)(4-isopropylphenyl)methanon [German] [ACD/IUPAC Name]
844879-27-2 [RN]
Methanone, (3-bromophenyl)[4-(1-methylethyl)phenyl]- [ACD/Index Name]
(3-bromo-phenyl)-(4-isopropyl-phenyl)-methanone
(3-bromophenyl)-(4-propan-2-ylphenyl)methanone
(3-BROMOPHENYL)[4-(PROPAN-2-YL)PHENYL]METHANONE
3-bromo-4-isopropylbenzophenone
3-Bromo-4'-isopropylbenzophenone
More...

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

CCRIS 4693 [DBID]
ZINC04241850 [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: 389.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 43.9±13.3 °C
Index of Refraction: 1.581
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4535.34
ACD/KOC (pH 5.5): 14420.98
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4535.34
ACD/KOC (pH 7.4): 14420.98
Polar Surface Area: 17 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 233.8±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-006  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  0.2395
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -4.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5544
   Biowin2 (Non-Linear Model)     :   0.0547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1514
   Biowin6 (MITI Non-Linear Model):   0.0673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5598
 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):  0.00843 Pa (6.32E-005 mm Hg)
  Log Koa (Koawin est  ): 9.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  0.09 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0089 E-12 cm3/molecule-sec
      Half-Life =     1.526 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8619
      Log Koc:  3.935 

 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 = 2.690 (BCF = 489.4)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      681.4  hours   (28.39 days)
    Half-Life from Model Lake :       7580  hours   (315.8 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.40  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.545           36.6         1000       
   Water     7.17            900          1000       
   Soil      47.3            1.8e+003     1000       
   Sediment  45              8.1e+003     0          
     Persistence Time: 1.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement