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ChemSpider 2D Image | MFCD00437184 | C13H8Br2ClNO2

MFCD00437184

  • Molecular FormulaC13H8Br2ClNO2
  • Average mass405.469 Da
  • Monoisotopic mass402.861023 Da
  • ChemSpider ID312905

More details:

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

3,5-Dibrom-N-(4-chlorphenyl)-2-hydroxybenzamid [German] [ACD/IUPAC Name]
3,5-Dibromo-N-(4-chlorophenyl)-2-hydroxybenzamide [ACD/IUPAC Name]
3,5-Dibromo-N-(4-chlorophényl)-2-hydroxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dibromo-N-(4-chlorophenyl)-2-hydroxy- [ACD/Index Name]
MFCD00437184
(3,5-dibromo-2-hydroxyphenyl)-N-(4-chlorophenyl)carboxamide
3,5-Dibromo-N-(4-chloro-phenyl)-2-hydroxy-benzamide
6149-62-8 [RN]
AC1L70CC
AGN-PC-0JQAAW
More...

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

BAS 00327163 [DBID]
CBDivE_008992 [DBID]
NSC526300 [DBID]
ZINC00762947 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 394.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 192.5±27.9 °C
    Index of Refraction: 1.716
    Molar Refractivity: 83.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.41
    ACD/LogD (pH 5.5): 5.56
    ACD/BCF (pH 5.5): 9355.29
    ACD/KOC (pH 5.5): 22716.32
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 564.82
    ACD/KOC (pH 7.4): 1371.49
    Polar Surface Area: 49 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 211.1±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-011  (Modified Grain method)
    Subcooled liquid VP: 5.4E-009 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):  0.14
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.264E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -9.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4774
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8267  (months      )
   Biowin4 (Primary Survey Model) :   3.0355  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0857
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6259
 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):  7.2E-007 Pa (5.4E-009 mm Hg)
  Log Koa (Koawin est  ): 14.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9895 E-12 cm3/molecule-sec
      Half-Life =     2.681 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2603
      Log Koc:  3.416 

 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 = 3.305 (BCF = 2020)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.271E+007  hours   (2.613E+006 days)
    Half-Life from Model Lake : 6.841E+008  hours   (2.85E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.0115          64.3         1000       
   Water     3.24            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  41.3            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

    Click to predict properties on the Chemicalize site


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