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ChemSpider 2D Image | 3,5-Dichloro-N-[4-(cyanomethyl)phenyl]-2-hydroxybenzamide | C15H10Cl2N2O2

3,5-Dichloro-N-[4-(cyanomethyl)phenyl]-2-hydroxybenzamide

  • Molecular FormulaC15H10Cl2N2O2
  • Average mass321.158 Da
  • Monoisotopic mass320.011932 Da
  • ChemSpider ID664124

More details:






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

3,5-Dichlor-N-[4-(cyanmethyl)phenyl]-2-hydroxybenzamid [German] [ACD/IUPAC Name]
3,5-Dichloro-N-[4-(cyanomethyl)phenyl]-2-hydroxybenzamide [ACD/IUPAC Name]
3,5-Dichloro-N-[4-(cyanométhyl)phényl]-2-hydroxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dichloro-N-[4-(cyanomethyl)phenyl]-2-hydroxy- [ACD/Index Name]
(3,5-dichloro-2-hydroxyphenyl)-N-[4-(cyanomethyl)phenyl]carboxamide
3,5-Dichloro-N-(4-cyanomethyl-phenyl)-2-hydroxy-benzamide

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

BAS 00327114 [DBID]
BIM-0013154.P001 [DBID]
CBMicro_013209 [DBID]
ZINC00226180 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 442.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 221.4±28.7 °C
Index of Refraction: 1.680
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1468.94
ACD/KOC (pH 5.5): 6177.96
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 129.02
ACD/KOC (pH 7.4): 542.62
Polar Surface Area: 73 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 216.8±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-012  (Modified Grain method)
    Subcooled liquid VP: 9.73E-010 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):  5.386
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.939E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -11.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8628
   Biowin2 (Non-Linear Model)     :   0.9347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9960  (months      )
   Biowin4 (Primary Survey Model) :   3.2336  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0251
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0355
 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):  1.3E-007 Pa (9.73E-010 mm Hg)
  Log Koa (Koawin est  ): 15.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.1 
       Octanol/air (Koa) model:  2.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9460 E-12 cm3/molecule-sec
      Half-Life =     1.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1759
      Log Koc:  3.245 

 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 = 2.099 (BCF = 125.7)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.61E+010  hours   (1.088E+009 days)
    Half-Life from Model Lake : 2.847E+011  hours   (1.186E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000247        32.3         1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.96e+003 hr




                    

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