ChemSpider 2D Image | 1-(4-Oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)-3-phenylguanidine | C15H17N5O

1-(4-Oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)-3-phenylguanidine

  • Molecular FormulaC15H17N5O
  • Average mass283.328 Da
  • Monoisotopic mass283.143311 Da
  • ChemSpider ID575172

More details:

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

1-(4-Oxo-1,4,5,6,7,8-hexahydro-2-chinazolinyl)-3-phenylguanidin [German] [ACD/IUPAC Name]
1-(4-Oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)-3-phenylguanidine [ACD/IUPAC Name]
1-(4-Oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)-3-phénylguanidine [French] [ACD/IUPAC Name]
Guanidine, N''-(1,4,5,6,7,8-hexahydro-4-oxo-2-quinazolinyl)-N-phenyl- [ACD/Index Name]
guanidine, N-(3,4,5,6,7,8-hexahydro-4-oxo-2-quinazolinyl)-N'-phenyl-
guanidine, N-phenyl-N'-(5,6,7,8-tetrahydro-4-hydroxy-2-quinazolinyl)-
1-(4-hydroxy-5,6,7,8-tetrahydroquinazolin-2-yl)-3-phenylguanidine
1-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-3-phenylguanidine
2-(4-keto-5,6,7,8-tetrahydro-1H-quinazolin-2-yl)-1-phenyl-guanidine
2-(4-oxo-1,4,5,6,7,8-hexahydroquinazolin-2-yl)-1-phenylguanidine
More...

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

AJ-292/41685913 [DBID]
ChemDiv3_005111 [DBID]
EU-0015370 [DBID]
MLS000078734 [DBID]
SMR000034809 [DBID]
ZINC02484479 [DBID]

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

    Density: 1.4±0.1 g/cm3
    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: 1.713
    Molar Refractivity: 79.0±0.5 cm3
    #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: 92 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 60.1±7.0 dyne/cm
    Molar Volume: 201.5±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-011  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  700.7
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.236E-015 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)         :   0.5070
   Biowin2 (Non-Linear Model)     :   0.2455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1685
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1808
 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):  3.08E-007 Pa (2.31E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       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): 0.998 (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 = 0.508 (BCF = 3.223)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.362E+011  hours   (5.675E+009 days)
    Half-Life from Model Lake : 1.486E+012  hours   (6.191E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       4.78e-005       1.15         1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement