ChemSpider 2D Image | CHEMBRDG-BB 6115154 | C10H13N3O

CHEMBRDG-BB 6115154

  • Molecular FormulaC10H13N3O
  • Average mass191.230 Da
  • Monoisotopic mass191.105865 Da
  • ChemSpider ID2390445

More details:

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

354539-34-7 [RN]
4-Amino-7,7-dimethyl-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
4-amino-7,7-dimethyl-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
4-Amino-7,7-diméthyl-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
5(6H)-Quinazolinone, 4-amino-7,8-dihydro-7,7-dimethyl- [ACD/Index Name]
CHEMBRDG-BB 6115154
MFCD01946693 [MDL number]
4-amino-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-one
4-amino-7,7-dimethyl-6,8-dihydroquinazolin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03999417 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 376.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 181.4±27.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 52.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.10
    ACD/KOC (pH 5.5): 273.96
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.70
    ACD/KOC (pH 7.4): 283.10
    Polar Surface Area: 69 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 159.9±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00024 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):  1.81e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8396e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.947E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -10.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3003
   Biowin2 (Non-Linear Model)     :   0.0387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2193  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1440
   Biowin6 (MITI Non-Linear Model):   0.0619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6642
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 10.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  0.00887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5385 E-12 cm3/molecule-sec
      Half-Life =     4.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.22
      Log Koc:  1.087 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.783E+008  hours   (1.576E+007 days)
    Half-Life from Model Lake : 4.127E+009  hours   (1.72E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.93e-005       101          1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

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