ChemSpider 2D Image | 1-(2,4-Dimethylphenyl)-2-(4-oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)guanidine | C17H21N5O

1-(2,4-Dimethylphenyl)-2-(4-oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)guanidine

  • Molecular FormulaC17H21N5O
  • Average mass311.382 Da
  • Monoisotopic mass311.174622 Da
  • ChemSpider ID2216301

More details:

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

1-(2,4-Dimethylphenyl)-2-(4-oxo-1,4,5,6,7,8-hexahydro-2-chinazolinyl)guanidin [German] [ACD/IUPAC Name]
1-(2,4-Dimethylphenyl)-2-(4-oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)guanidine [ACD/IUPAC Name]
1-(2,4-Diméthylphényl)-2-(4-oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)guanidine [French] [ACD/IUPAC Name]
Guanidine, N-(2,4-dimethylphenyl)-N''-(1,4,5,6,7,8-hexahydro-4-oxo-2-quinazolinyl)- [ACD/Index Name]
Guanidine, N-(2,4-dimethylphenyl)-N'-(1,4,5,6,7,8-hexahydro-4-oxo-2-quinazolinyl)-
1-(2,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-1H-quinazolin-2-yl)guanidine
1-(2,4-dimethylphenyl)-3-(4-oxo-1,4,5,6,7,8-hexahydroquinazolin-2-yl)guanidine
2-({[(2,4-dimethylphenyl)amino]iminomethyl}amino)-1,5,6,7,8-pentahydroquinazolin-4-one
524056-81-3 [RN]
N-(2,4-dimethylphenyl)-N'-(4-oxo-1,4,5,6,7,8-hexahydro-2-quinazolinyl)guanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06107411 [DBID]
MLS000124073 [DBID]
SMR000124546 [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: 495.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.2±31.5 °C
    Index of Refraction: 1.682
    Molar Refractivity: 87.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.72
    ACD/KOC (pH 5.5): 528.38
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.75
    ACD/KOC (pH 7.4): 528.73
    Polar Surface Area: 92 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 231.9±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-012  (Modified Grain method)
    Subcooled liquid VP: 5.84E-010 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):  55.91
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6357 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]:  1.854E-014 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)         :   0.4749
   Biowin2 (Non-Linear Model)     :   0.1029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2264  (months      )
   Biowin4 (Primary Survey Model) :   3.1530  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1855
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9516
 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):  7.79E-008 Pa (5.84E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.5 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.5990 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.628E+005
      Log Koc:  5.212 

 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 = 1.351 (BCF = 22.45)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.572E+010  hours   (2.322E+009 days)
    Half-Life from Model Lake : 6.079E+011  hours   (2.533E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.00025         1.05         1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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