ChemSpider 2D Image | 2-Amino-7-(3,4-dimethoxyphenyl)-7,8-dihydro-5(6H)-quinazolinone | C16H17N3O3

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

  • Molecular FormulaC16H17N3O3
  • Average mass299.324 Da
  • Monoisotopic mass299.126984 Da
  • ChemSpider ID2160876

More details:

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

2-Amino-7-(3,4-dimethoxyphenyl)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-Amino-7-(3,4-dimethoxyphenyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-Amino-7-(3,4-diméthoxyphényl)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
2-amino-7-(3,4-dimethoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one
351163-43-4 [RN]
5(6H)-Quinazolinone, 2-amino-7-(3,4-dimethoxyphenyl)-7,8-dihydro- [ACD/Index Name]
(7S)-2-amino-7-(3,4-dimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
2-amino-7-(3,4-dimethoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
2-Amino-7-(3,4-dimethoxy-phenyl)-7,8-dihydro-6H-quinazolin-5-one
AC1MEZPF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02232177 [DBID]
ChemDiv3_001792 [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: 518.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.5±32.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.87
    ACD/KOC (pH 5.5): 204.47
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.87
    ACD/KOC (pH 7.4): 204.54
    Polar Surface Area: 87 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 233.7±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-009  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  384.7
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  276.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.463E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -10.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7513
   Biowin2 (Non-Linear Model)     :   0.8858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1143  (months      )
   Biowin4 (Primary Survey Model) :   3.3025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1601
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3416
 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):  5.33E-005 Pa (4E-007 mm Hg)
  Log Koa (Koawin est  ): 12.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0562 
       Octanol/air (Koa) model:  0.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.67 
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2999 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.43
      Log Koc:  1.993 

 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 = -0.180 (BCF = 0.6601)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.303E+008  hours   (3.46E+007 days)
    Half-Life from Model Lake : 9.058E+009  hours   (3.774E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       3.77e-005       4.48         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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