ChemSpider 2D Image | N-(3-Chloro-2-methylphenyl)-2-ethoxybenzamide | C16H16ClNO2

N-(3-Chloro-2-methylphenyl)-2-ethoxybenzamide

  • Molecular FormulaC16H16ClNO2
  • Average mass289.757 Da
  • Monoisotopic mass289.086945 Da
  • ChemSpider ID631699

More details:

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

Benzamide, N-(3-chloro-2-methylphenyl)-2-ethoxy- [ACD/Index Name]
N-(3-Chlor-2-methylphenyl)-2-ethoxybenzamid [German] [ACD/IUPAC Name]
N-(3-Chloro-2-methylphenyl)-2-ethoxybenzamide [ACD/IUPAC Name]
N-(3-Chloro-2-méthylphényl)-2-éthoxybenzamide [French] [ACD/IUPAC Name]
303991-65-3 [RN]
AC1LF63A
AC1Q35JR
AGN-PC-0JVH5W
MFCD01033996
MolPort-000-654-409
More...

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

AK-968/11368729 [DBID]
BAS 00540790 [DBID]
EU-0068722 [DBID]
ZINC00128810 [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: 354.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 168.2±27.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1361.98
    ACD/KOC (pH 5.5): 6095.90
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1361.97
    ACD/KOC (pH 7.4): 6095.88
    Polar Surface Area: 38 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 237.0±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 6.91E-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):  6.572
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.238E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -8.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8239
   Biowin2 (Non-Linear Model)     :   0.9165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1650  (months      )
   Biowin4 (Primary Survey Model) :   3.4784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3269
   Biowin6 (MITI Non-Linear Model):   0.0951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0494
 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):  9.21E-005 Pa (6.91E-007 mm Hg)
  Log Koa (Koawin est  ): 12.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0326 
       Octanol/air (Koa) model:  0.608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.54 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6196 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1330
      Log Koc:  3.124 

 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 = 2.303 (BCF = 201)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.27E+007  hours   (5.29E+005 days)
    Half-Life from Model Lake : 1.385E+008  hours   (5.771E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.000953        7.01         1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.03            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement