ChemSpider 2D Image | N-{(E)-Amino[(4,6-dimethyl-2-quinazolinyl)amino]methylene}-2-(4-chlorophenyl)acetamide | C19H18ClN5O

N-{(E)-Amino[(4,6-dimethyl-2-quinazolinyl)amino]methylene}-2-(4-chlorophenyl)acetamide

  • Molecular FormulaC19H18ClN5O
  • Average mass367.832 Da
  • Monoisotopic mass367.119995 Da
  • ChemSpider ID1295296

More details:

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

Benzeneacetamide, N-[(1E)-amino[(4,6-dimethyl-2-quinazolinyl)amino]methylene]-4-chloro- [ACD/Index Name]
benzeneacetamide, N-[(1E)-amino[[(2E)-4,6-dimethyl-2(3H)-quinazolinylidene]amino]methylene]-4-chloro-
N-[(E)-Amino{[(2E)-4,6-dimethylquinazolin-2(3H)-ylidene]amino}methylene]-2-(4-chlorophenyl)acetamide
N-{(E)-Amino[(4,6-dimethyl-2-chinazolinyl)amino]methylen}-2-(4-chlorphenyl)acetamid [German] [ACD/IUPAC Name]
N-{(E)-Amino[(4,6-dimethyl-2-quinazolinyl)amino]methylene}-2-(4-chlorophenyl)acetamide [ACD/IUPAC Name]
N-{(E)-Amino[(4,6-diméthyl-2-quinazolinyl)amino]méthylène}-2-(4-chlorophényl)acétamide [French] [ACD/IUPAC Name]
N-{(E)-Amino[(4,6-dimethylquinazolin-2-yl)amino]methylene}-2-(4-chlorophenyl)acetamide
(NE)-N-[AMINO-[(4,6-DIMETHYLQUINAZOLIN-2-YL)AMINO]METHYLIDENE]-2-(4-CHLOROPHENYL)ACETAMIDE
351337-63-8 [RN]
5978-45-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0039237.P001 [DBID]
CBMicro_039273 [DBID]
EU-0040111 [DBID]
ZINC03900892 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 596.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.4±30.7 °C
    Index of Refraction: 1.666
    Molar Refractivity: 101.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 158.19
    ACD/KOC (pH 5.5): 1200.75
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 211.41
    ACD/KOC (pH 7.4): 1604.74
    Polar Surface Area: 93 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 273.3±7.0 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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-011  (Modified Grain method)
    Subcooled liquid VP: 3.14E-009 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):  64.92
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1541.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.469E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -13.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3203
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8202  (months      )
   Biowin4 (Primary Survey Model) :   2.8377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4490
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3773
 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):  4.19E-007 Pa (3.14E-009 mm Hg)
  Log Koa (Koawin est  ): 15.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17 
       Octanol/air (Koa) model:  1.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9622 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.01E+006
      Log Koc:  6.004 

 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 = 0.987 (BCF = 9.712)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+012  hours   (8.18E+010 days)
    Half-Life from Model Lake : 2.142E+013  hours   (8.923E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.62e-006       4.14         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


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