ChemSpider 2D Image | N-{(E)-Amino[(4-methyl-2-quinazolinyl)amino]methylene}-2-phenylacetamide | C18H17N5O

N-{(E)-Amino[(4-methyl-2-quinazolinyl)amino]methylene}-2-phenylacetamide

  • Molecular FormulaC18H17N5O
  • Average mass319.361 Da
  • Monoisotopic mass319.143311 Da
  • ChemSpider ID2380468

More details:

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

Benzeneacetamide, N-[(1E)-amino[(4-methyl-2-quinazolinyl)amino]methylene]- [ACD/Index Name]
N-{(E)-Amino[(4-methyl-2-chinazolinyl)amino]methylen}-2-phenylacetamid [German] [ACD/IUPAC Name]
N-{(E)-Amino[(4-methyl-2-quinazolinyl)amino]methylene}-2-phenylacetamide [ACD/IUPAC Name]
N-{(E)-Amino[(4-méthyl-2-quinazolinyl)amino]méthylène}-2-phénylacétamide [French] [ACD/IUPAC Name]
N-{(E)-Amino[(4-methylquinazolin-2-yl)amino]methylene}-2-phenylacetamide
(NE)-N-[AMINO-[(4-METHYLQUINAZOLIN-2-YL)AMINO]METHYLIDENE]-2-PHENYLACETAMIDE
351225-82-6 [RN]
N-(4-Methyl-3H-quinazolin-2-ylidene)-N'-phenylacetyl-guanidine
N-(4-Methyl-quinazolin-2-yl)-N'-phenylacetyl-guanidine
N-[(1E)-AMINO[(4-METHYLQUINAZOLIN-2-YL)AMINO]METHYLIDENE]-2-PHENYLACETAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01173904 [DBID]
BIM-0036805.P001 [DBID]
CBMicro_037003 [DBID]
EU-0006660 [DBID]
ZINC03900888 [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: 567.0±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.7±30.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 92.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 18.98
    ACD/KOC (pH 5.5): 256.27
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.80
    ACD/KOC (pH 7.4): 375.44
    Polar Surface Area: 93 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 248.8±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-010  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  1323
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.463E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -13.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5992
   Biowin2 (Non-Linear Model)     :   0.3822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2308  (months      )
   Biowin4 (Primary Survey Model) :   3.1464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3359
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5760
 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):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 14.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  85.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1016 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.85E+005
      Log Koc:  5.585 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+012  hours   (6.237E+010 days)
    Half-Life from Model Lake : 1.633E+013  hours   (6.804E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.11e-007       5.34         1000       
   Water     43.2            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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