ChemSpider 2D Image | N~2~-Methyl-N~2~-(1-naphthylmethyl)-N-[2-(trifluoromethyl)phenyl]glycinamide | C21H19F3N2O

N2-Methyl-N2-(1-naphthylmethyl)-N-[2-(trifluoromethyl)phenyl]glycinamide

  • Molecular FormulaC21H19F3N2O
  • Average mass372.384 Da
  • Monoisotopic mass372.144958 Da
  • ChemSpider ID16891208

More details:

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

Acetamide, 2-[methyl(1-naphthalenylmethyl)amino]-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
N2-Methyl-N2-(1-naphthylmethyl)-N-[2-(trifluormethyl)phenyl]glycinamid [German] [ACD/IUPAC Name]
N2-Methyl-N2-(1-naphthylmethyl)-N-[2-(trifluoromethyl)phenyl]glycinamide [ACD/IUPAC Name]
N2-Méthyl-N2-(1-naphtylméthyl)-N-[2-(trifluorométhyl)phényl]glycinamide [French] [ACD/IUPAC Name]
2-[METHYL(NAPHTHALEN-1-YLMETHYL)AMINO]-N-[2-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE
2-{METHYL[(NAPHTHALEN-1-YL)METHYL]AMINO}-N-[2-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 509.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 261.8±30.1 °C
Index of Refraction: 1.609
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 285.10
ACD/KOC (pH 5.5): 1431.02
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 885.48
ACD/KOC (pH 7.4): 4444.54
Polar Surface Area: 32 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 291.1±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  1.775
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31739 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.281E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -9.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0547
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5543  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9535  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2173
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9173
 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):  3.91E-006 Pa (2.93E-008 mm Hg)
  Log Koa (Koawin est  ): 13.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6341 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.098E+005
      Log Koc:  5.491 

 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 = 2.372 (BCF = 235.3)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.703E+008  hours   (1.126E+007 days)
    Half-Life from Model Lake : 2.949E+009  hours   (1.229E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.000302        3.54         1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.71            3.89e+004    0          
     Persistence Time: 8.05e+003 hr

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