ChemSpider 2D Image | N~2~-(3-Chloro-2-methylphenyl)-N-[4-(diethylamino)phenyl]glycinamide | C19H24ClN3O

N2-(3-Chloro-2-methylphenyl)-N-[4-(diethylamino)phenyl]glycinamide

  • Molecular FormulaC19H24ClN3O
  • Average mass345.866 Da
  • Monoisotopic mass345.160797 Da
  • ChemSpider ID1819304

More details:

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

Acetamide, 2-[(3-chloro-2-methylphenyl)amino]-N-[4-(diethylamino)phenyl]- [ACD/Index Name]
N2-(3-Chlor-2-methylphenyl)-N-[4-(diethylamino)phenyl]glycinamid [German] [ACD/IUPAC Name]
N2-(3-Chloro-2-methylphenyl)-N-[4-(diethylamino)phenyl]glycinamide [ACD/IUPAC Name]
N2-(3-Chloro-2-méthylphényl)-N-[4-(diéthylamino)phényl]glycinamide [French] [ACD/IUPAC Name]

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

ZINC03321734 [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: 578.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.5±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 23.78
ACD/KOC (pH 5.5): 104.09
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 756.13
ACD/KOC (pH 7.4): 3309.68
Polar Surface Area: 44 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 285.6±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-010  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  0.7122
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.802E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -11.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2263
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7094  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1785
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6077
 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):  3.71E-006 Pa (2.78E-008 mm Hg)
  Log Koa (Koawin est  ): 15.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  1.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.8089 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.33E+004
      Log Koc:  4.801 

 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 = 2.874 (BCF = 748.9)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.805E+009  hours   (2.836E+008 days)
    Half-Life from Model Lake : 7.424E+010  hours   (3.093E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       1.14e-005       1.86         1000       
   Water     3.42            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.28            3.89e+004    0          
     Persistence Time: 8.76e+003 hr

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