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Search term: MF = 'C_{11}H_{15}N_{3}O'
ChemSpider 2D Image | 2-amino-4,7,7-trimethyl-6,8-dihydroquinazolin-5-one | C11H15N3O

2-amino-4,7,7-trimethyl-6,8-dihydroquinazolin-5-one

  • Molecular FormulaC11H15N3O
  • Average mass205.256 Da
  • Monoisotopic mass205.121506 Da
  • ChemSpider ID4323827

More details:

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

126993-17-7 [RN]
2-amino-4,7,7-trimethyl-5,6,7,8-tetrahydroquinazolin-5-one
2-amino-4,7,7-trimethyl-6,8-dihydroquinazolin-5-one
2-Amino-4,7,7-trimethyl-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-Amino-4,7,7-trimethyl-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-Amino-4,7,7-triméthyl-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
2-Amino-4,7,7-trimethyl-7,8-dihydroquinazolin-5(6H)-one
5(6H)-Quinazolinone, 2-amino-7,8-dihydro-4,7,7-trimethyl- [ACD/Index Name]
2-amino-4,7,7-trimethyl-6,7,8-trihydroquinazolin-5-one
2-Amino-4,7,7-trimethyl-7,8-dihydro-6H-quinazolin-5-one

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

MFCD00981125 [DBID]
BAS 01095365 [DBID]
ZINC03684498 [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: 414.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 204.2±31.5 °C
    Index of Refraction: 1.569
    Molar Refractivity: 57.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.53
    ACD/KOC (pH 5.5): 161.30
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.56
    ACD/KOC (pH 7.4): 161.89
    Polar Surface Area: 69 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 176.2±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  971.2
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.400E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -6.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3483
   Biowin2 (Non-Linear Model)     :   0.0555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2263  (months      )
   Biowin4 (Primary Survey Model) :   3.1305  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1355
   Biowin6 (MITI Non-Linear Model):   0.0504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9406
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 8.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  5.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.00454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.5685 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.8
      Log Koc:  1.297 

 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 = -0.073 (BCF = 0.8447)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+005  hours   (4176 days)
    Half-Life from Model Lake : 1.093E+006  hours   (4.556E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.0451          3.31         1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  0.0971          1.3e+004     0          
     Persistence Time: 1.47e+003 hr

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