ChemSpider 2D Image | 1-(7,7-Dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl)-3-phenylurea | C17H18N4O2

1-(7,7-Dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl)-3-phenylurea

  • Molecular FormulaC17H18N4O2
  • Average mass310.350 Da
  • Monoisotopic mass310.142975 Da
  • ChemSpider ID842750

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

1-(7,7-Dimethyl-5-oxo-5,6,7,8-tetrahydro-2-chinazolinyl)-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(7,7-Dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl)-3-phenylurea [ACD/IUPAC Name]
1-(7,7-Diméthyl-5-oxo-5,6,7,8-tétrahydro-2-quinazolinyl)-3-phénylurée [French] [ACD/IUPAC Name]
126993-18-8 [RN]
N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-N'-phenylurea
Urea, N-phenyl-N'-(5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-2-quinazolinyl)- [ACD/Index Name]
1-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-3-phenylurea
1-(7,7-Dimethyl-5-oxo-5,6,7,8-tetrahydro-quinazolin-2-yl)-3-phenyl-urea
1-(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)-3-phenylurea
MFCD04221933
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00613207 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.656
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.67
    ACD/KOC (pH 5.5): 634.00
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.29
    ACD/KOC (pH 7.4): 629.84
    Polar Surface Area: 84 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 238.0±3.0 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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-010  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  17.91
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -10.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6055
   Biowin2 (Non-Linear Model)     :   0.2318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2259  (months      )
   Biowin4 (Primary Survey Model) :   3.1607  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0117
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6454
 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):  7.09E-006 Pa (5.32E-008 mm Hg)
  Log Koa (Koawin est  ): 13.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  24.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1964 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  332.5
      Log Koc:  2.522 

 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 = 0.962 (BCF = 9.17)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.328E+009  hours   (9.701E+007 days)
    Half-Life from Model Lake :  2.54E+010  hours   (1.058E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       5.19e-005       5.68         1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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