ChemSpider 2D Image | Amino(anilino)-N-(4-oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)methaniminium | C15H18N5O

Amino(anilino)-N-(4-oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)methaniminium

  • Molecular FormulaC15H18N5O
  • Average mass284.336 Da
  • Monoisotopic mass284.150574 Da
  • ChemSpider ID1428511

  • Charge - Charge

More details:

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

2-Quinazolinaminium, N-[amino(phenylamino)methylene]-1,4,5,6,7,8-hexahydro-4-oxo- [ACD/Index Name]
Amino(anilino)-N-(4-oxo-1,4,5,6,7,8-hexahydro-2-chinazolinyl)methaniminium [German] [ACD/IUPAC Name]
Amino(anilino)-N-(4-oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)methaniminium [ACD/IUPAC Name]
Amino(anilino)-N-(4-oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)méthaniminium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 481.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 245.1±24.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.25
ACD/KOC (pH 5.5): 196.78
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.25
ACD/KOC (pH 7.4): 196.86
Polar Surface Area: 93 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-016  (Modified Grain method)
    Subcooled liquid VP: 3.07E-013 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):  1e+006
       log Kow used: -2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.428E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5065
   Biowin2 (Non-Linear Model)     :   0.2429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1807
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6185
 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):  4.09E-011 Pa (3.07E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.8817 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.081E+004
      Log Koc:  4.784 

 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: -2.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-023 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.047E+019  hours   (4.363E+017 days)
    Half-Life from Model Lake : 1.142E+020  hours   (4.76E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.72e-009       1.15         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement