ChemSpider 2D Image | dinazafone | C20H21ClN2O2

dinazafone

  • Molecular FormulaC20H21ClN2O2
  • Average mass356.846 Da
  • Monoisotopic mass356.129150 Da
  • ChemSpider ID62131

More details:

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

2'-Benzoyl-4'-chloro-N-methyl-2-((2-methylallyl)amino)acetanilide
411OG24QOU
71119-12-5 [RN]
Acetamide, N-(2-benzoyl-4-chlorophenyl)-N-methyl-2-[(2-methyl-2-propen-1-yl)amino]- [ACD/Index Name]
dinazafone [INN]
Dinazafone [INN]
N-(2-Benzoyl-4-chlorophenyl)-N-methyl-N2-(2-methyl-2-propen-1-yl)glycinamide [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorophényl)-N-méthyl-N2-(2-méthyl-2-propén-1-yl)glycinamide [French] [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorophenyl)-N-methyl-N2-(2-methylprop-2-en-1-yl)glycinamide
N-(2-Benzoyl-4-chlorphenyl)-N-methyl-N2-(2-methyl-2-propen-1-yl)glycinamid [German] [ACD/IUPAC Name]
More...

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

4803 [DBID]
F 1797 [DBID]
F-1797 [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: 524.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.1±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 2.53
ACD/KOC (pH 5.5): 18.71
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 104.33
ACD/KOC (pH 7.4): 771.07
Polar Surface Area: 49 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 300.9±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-009  (Modified Grain method)
    Subcooled liquid VP: 9.71E-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):  0.4176
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  672.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -10.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8941
   Biowin2 (Non-Linear Model)     :   0.7452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1737  (months      )
   Biowin4 (Primary Survey Model) :   3.3989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1121
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1481
 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):  1.29E-005 Pa (9.71E-008 mm Hg)
  Log Koa (Koawin est  ): 15.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  1.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.893 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.3767 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5503
      Log Koc:  3.741 

 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 = 2.184 (BCF = 152.6)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.534E+009  hours   (1.472E+008 days)
    Half-Life from Model Lake : 3.855E+010  hours   (1.606E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       1.69e-005       1.75         1000       
   Water     6.74            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.4            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

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