ChemSpider 2D Image | N-(4-Chlorophenyl)-N-(3-cyano-4,6-dimethyl-2-pyridinyl)acetamide | C16H14ClN3O

N-(4-Chlorophenyl)-N-(3-cyano-4,6-dimethyl-2-pyridinyl)acetamide

  • Molecular FormulaC16H14ClN3O
  • Average mass299.755 Da
  • Monoisotopic mass299.082550 Da
  • ChemSpider ID647636

More details:






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

Acetamide, N-(4-chlorophenyl)-N-(3-cyano-4,6-dimethyl-2-pyridinyl)- [ACD/Index Name]
N-(4-Chlorophenyl)-N-(3-cyano-4,6-dimethyl-2-pyridinyl)acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-N-(3-cyano-4,6-diméthyl-2-pyridinyl)acétamide [French] [ACD/IUPAC Name]
N-(4-chlorophenyl)-N-(3-cyano-4,6-dimethylpyridin-2-yl)acetamide
N-(4-Chloro-phenyl)-N-(3-cyano-4,6-dimethyl-pyridin-2-yl)-acetamide
N-(4-Chlorphenyl)-N-(3-cyan-4,6-dimethyl-2-pyridinyl)acetamid [German] [ACD/IUPAC Name]
328548-69-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

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

AK-968/12515471 [DBID]
BAS 00990044 [DBID]
ZINC00178529 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 580.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.7±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 81.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.65
ACD/KOC (pH 5.5): 964.62
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.65
ACD/KOC (pH 7.4): 964.63
Polar Surface Area: 57 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 232.0±5.0 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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  1.49
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.838E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -10.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8943
   Biowin2 (Non-Linear Model)     :   0.9731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8297  (months      )
   Biowin4 (Primary Survey Model) :   3.2343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1157
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7933
 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):  9.39E-005 Pa (7.04E-007 mm Hg)
  Log Koa (Koawin est  ): 15.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.032 
       Octanol/air (Koa) model:  316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.536 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8346 E-12 cm3/molecule-sec
      Half-Life =     1.565 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3939
      Log Koc:  3.595 

 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 = 2.593 (BCF = 391.8)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.793E+009  hours   (1.164E+008 days)
    Half-Life from Model Lake : 3.046E+010  hours   (1.269E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       4.25e-006       37.6         1000       
   Water     8.09            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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