ChemSpider 2D Image | 7-Methyl-2-[(4-methyl-2-quinazolinyl)amino]-7,8-dihydro-5(6H)-quinazolinone | C18H17N5O

7-Methyl-2-[(4-methyl-2-quinazolinyl)amino]-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC18H17N5O
  • Average mass319.361 Da
  • Monoisotopic mass319.143311 Da
  • ChemSpider ID2254032

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

5(6H)-Quinazolinone, 7,8-dihydro-7-methyl-2-[(4-methyl-2-quinazolinyl)amino]- [ACD/Index Name]
7-Methyl-2-[(4-methyl-2-chinazolinyl)amino]-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
7-Methyl-2-[(4-methyl-2-quinazolinyl)amino]-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
7-Méthyl-2-[(4-méthyl-2-quinazolinyl)amino]-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
(7R)-7-methyl-2-[(4-methylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one
7-Methyl-2-(4-methyl-quinazolin-2-ylamino)-7,8-dihydro-6H-quinazolin-5-one
7-methyl-2-[(4-methylquinazolin-2-yl)amino]-6,7,8-trihydroquinazolin-5-one
7-methyl-2-[(4-methylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one
7-methyl-2-[(4-methylquinazolin-2-yl)amino]-7,8-dihydroquinazolin-5(6H)-one
836663-18-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000538881 [DBID]
SMR000144718 [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: 595.1±58.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.7±32.3 °C
    Index of Refraction: 1.688
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 100.14
    ACD/KOC (pH 5.5): 892.89
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 120.18
    ACD/KOC (pH 7.4): 1071.62
    Polar Surface Area: 81 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 70.5±3.0 dyne/cm
    Molar Volume: 242.1±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-010  (Modified Grain method)
    Subcooled liquid VP: 4.81E-008 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):  7.265
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14397 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.181E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -11.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4779
   Biowin2 (Non-Linear Model)     :   0.0611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1863  (months      )
   Biowin4 (Primary Survey Model) :   3.1193  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2185
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9645
 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):  6.41E-006 Pa (4.81E-008 mm Hg)
  Log Koa (Koawin est  ): 14.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5161 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  684.3
      Log Koc:  2.835 

 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 = 1.268 (BCF = 18.52)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.686E+009  hours   (2.369E+008 days)
    Half-Life from Model Lake : 6.203E+010  hours   (2.585E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       2.31e-005       4.98         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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