ChemSpider 2D Image | 2-AMINO-7,8-DIHYDROQUINAZOLIN-5-ONE | C8H9N3O

2-AMINO-7,8-DIHYDROQUINAZOLIN-5-ONE

  • Molecular FormulaC8H9N3O
  • Average mass163.177 Da
  • Monoisotopic mass163.074554 Da
  • ChemSpider ID4371571

More details:

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

21599-36-0 [RN]
2-amino-5,6,7,8-tetrahydroquinazolin-5-one
2-Amino-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-Amino-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-Amino-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
2-amino-7,8-dihydro-6h-quinazolin-5-one
2-AMINO-7,8-DIHYDROQUINAZOLIN-5-ONE
5(6H)-Quinazolinone, 2-amino-7,8-dihydro- [ACD/Index Name]
MFCD00731537 [MDL number]
2-amino-6,7,8-trihydroquinazolin-5-one
More...

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

CCRIS 4693 [DBID]
ZERO/004524 [DBID]
ZINC04342570 [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: 421.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 208.9±29.6 °C
Index of Refraction: 1.637
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.44
ACD/KOC (pH 5.5): 65.85
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.44
ACD/KOC (pH 7.4): 65.89
Polar Surface Area: 69 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 74.4±3.0 dyne/cm
Molar Volume: 121.5±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000536 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):  2.543e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7797e+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 :   4.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.876E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -6.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4976
   Biowin2 (Non-Linear Model)     :   0.2514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1787
   Biowin6 (MITI Non-Linear Model):   0.1082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2909
 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):  0.0715 Pa (0.000536 mm Hg)
  Log Koa (Koawin est  ): 7.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E-005 
       Octanol/air (Koa) model:  4.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00151 
       Mackay model           :  0.00335 
       Octanol/air (Koa) model:  0.000345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6843 E-12 cm3/molecule-sec
      Half-Life =     1.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.739E+005  hours   (7247 days)
    Half-Life from Model Lake : 1.898E+006  hours   (7.906E+004 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       0.0578          38.4         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 981 hr

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