ChemSpider 2D Image | 2-Amino-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-5(6H)-quinazolinone | C17H19N3O4

2-Amino-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC17H19N3O4
  • Average mass329.350 Da
  • Monoisotopic mass329.137543 Da
  • ChemSpider ID2176336

More details:

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

2-amino-7-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-5-one
2-Amino-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-Amino-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-Amino-7-(3,4,5-triméthoxyphényl)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
2-amino-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
2-amino-7-(3,4,5-trimethoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one
364380-99-4 [RN]
5(6H)-Quinazolinone, 2-amino-7,8-dihydro-7-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
(7S)-2-amino-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
2-Amino-7-(3,4,5-trimethoxy-phenyl)-7,8-dihydro-6H-quinazolin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03058210 [DBID]
MLS000067566 [DBID]
SMR000115876 [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: 535.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.5±32.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 88.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.84
    ACD/KOC (pH 5.5): 178.85
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.85
    ACD/KOC (pH 7.4): 178.90
    Polar Surface Area: 97 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 257.7±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.03E-007 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):  333
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.809E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -11.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8689
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9898  (months      )
   Biowin4 (Primary Survey Model) :   3.3363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2582
   Biowin6 (MITI Non-Linear Model):   0.0682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1478
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 13.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  3.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.8054 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.5
      Log Koc:  2.498 

 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 = -0.284 (BCF = 0.5205)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.478E+010  hours   (6.158E+008 days)
    Half-Life from Model Lake : 1.612E+011  hours   (6.717E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       7.77e-006       1.2          1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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