Found 111 results

Search term: MF = 'C_{13}H_{7}Cl_{3}O_{2}'
ChemSpider 2D Image | 2-HYDROXY-2,3,5-TRICHLOROBENZOPHENONE | C13H7Cl3O2

2-HYDROXY-2,3,5-TRICHLOROBENZOPHENONE

  • Molecular FormulaC13H7Cl3O2
  • Average mass301.552 Da
  • Monoisotopic mass299.951172 Da
  • ChemSpider ID2018273

More details:

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

(2-Chlorophenyl)(3,5-dichloro-2-hydroxyphenyl)methanone [ACD/IUPAC Name]
(2-Chlorophényl)(3,5-dichloro-2-hydroxyphényl)méthanone [French] [ACD/IUPAC Name]
(2-Chlorphenyl)(3,5-dichlor-2-hydroxyphenyl)methanon [German] [ACD/IUPAC Name]
2-Hydroxy-2',3,5-trichlorobenzophenone
2-HYDROXY-2,3,5-TRICHLOROBENZOPHENONE
99585-49-6 [RN]
Methanone, (2-chlorophenyl)(3,5-dichloro-2-hydroxyphenyl)- [ACD/Index Name]
MFCD02682996 [MDL number]
2,4-DICHLORO-6-(2-CHLOROBENZOYL)PHENOL
2-Hydrazino-6-methylpyrimidin-4-ol
More...

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

542237_ALDRICH [DBID]
ZINC00404037 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 408.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 201.0±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 2912.68
ACD/KOC (pH 5.5): 8324.15
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 69.50
ACD/KOC (pH 7.4): 198.62
Polar Surface Area: 37 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 201.8±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    Subcooled liquid VP: 2.26E-006 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):  1.169
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.598E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1794
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9469  (months      )
   Biowin4 (Primary Survey Model) :   2.9341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0648
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2545
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 10.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6704 E-12 cm3/molecule-sec
      Half-Life =     6.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    76.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7887
      Log Koc:  3.897 

 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 = 2.201 (BCF = 158.7)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9873  hours   (411.4 days)
    Half-Life from Model Lake : 1.078E+005  hours   (4494 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.223           154          1000       
   Water     5.01            1.44e+003    1000       
   Soil      60.8            2.88e+003    1000       
   Sediment  34              1.3e+004     0          
     Persistence Time: 3.6e+003 hr

Click to predict properties on the Chemicalize site


Advertisement