ChemSpider 2D Image | MFCD00592651 | C16H16ClNO4

MFCD00592651

  • Molecular FormulaC16H16ClNO4
  • Average mass321.755 Da
  • Monoisotopic mass321.076782 Da
  • ChemSpider ID603601

More details:

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

3868-95-9 [RN]
Benzamide, N-(4-chlorophenyl)-3,4,5-trimethoxy- [ACD/Index Name]
MFCD00592651
N-(4-Chlorophenyl)-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
AC1LEUTM
AC1Q47LQ
AGN-PC-0JV0T1
AKOS002265565
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/40086229 [DBID]
ZINC00064365 [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: 402.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 197.2±28.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 85.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.77
    ACD/KOC (pH 5.5): 856.35
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.76
    ACD/KOC (pH 7.4): 856.33
    Polar Surface Area: 57 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 252.3±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-009  (Modified Grain method)
    Subcooled liquid VP: 1.74E-007 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):  33.31
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.343E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -11.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0178
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0529  (months      )
   Biowin4 (Primary Survey Model) :   3.6550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5239
   Biowin6 (MITI Non-Linear Model):   0.2060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4113
 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):  2.32E-005 Pa (1.74E-007 mm Hg)
  Log Koa (Koawin est  ): 13.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  23.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5830 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  971.7
      Log Koc:  2.988 

 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 = 1.499 (BCF = 31.53)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.616E+009  hours   (2.34E+008 days)
    Half-Life from Model Lake : 6.127E+010  hours   (2.553E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       7.52e-006       2.77         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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