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Search term: MF = 'C_{20}H_{16}ClNO'
ChemSpider 2D Image | MFCD01182508 | C20H16ClNO

MFCD01182508

  • Molecular FormulaC20H16ClNO
  • Average mass321.800 Da
  • Monoisotopic mass321.092041 Da
  • ChemSpider ID619747

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-(3-chloro-4-methylphenyl)- [ACD/Index Name]
MFCD01182508
N-(3-Chlor-4-methylphenyl)-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-(3-CHLORO-4-METHYLPHENYL)(1,1'-BIPHENYL)-4-CARBOXAMIDE
N-(3-chloro-4-methylphenyl)[1,1'-biphenyl]-4-carboxamide
N-(3-Chloro-4-methylphenyl)-4-biphenylcarboxamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
329939-15-3 [RN]
AC1LEDVG
AC1Q2F5F
More...

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

AN-652/11782098 [DBID]
BAS 00785378 [DBID]
ZINC00101695 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 415.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 205.0±28.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.86
    ACD/LogD (pH 5.5): 5.37
    ACD/BCF (pH 5.5): 7057.28
    ACD/KOC (pH 5.5): 19789.98
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 7057.24
    ACD/KOC (pH 7.4): 19789.87
    Polar Surface Area: 29 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 261.8±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-008 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):  0.1352
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.293E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -8.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8048
   Biowin2 (Non-Linear Model)     :   0.8162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1744  (months      )
   Biowin4 (Primary Survey Model) :   3.3599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0276
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4328
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 14.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  35.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3185 E-12 cm3/molecule-sec
      Half-Life =     0.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.673E+004
      Log Koc:  4.565 

 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 = 3.655 (BCF = 4517)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.369E+007  hours   (5.706E+005 days)
    Half-Life from Model Lake : 1.494E+008  hours   (6.224E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.0138          14.8         1000       
   Water     3.51            1.44e+003    1000       
   Soil      56.1            2.88e+003    1000       
   Sediment  40.4            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

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