ChemSpider 2D Image | 7-(2-Chlorophenyl)-2-(cyclopropylamino)-7,8-dihydro-5(6H)-quinazolinone | C17H16ClN3O

7-(2-Chlorophenyl)-2-(cyclopropylamino)-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC17H16ClN3O
  • Average mass313.781 Da
  • Monoisotopic mass313.098175 Da
  • ChemSpider ID2219119

More details:






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

5(6H)-Quinazolinone, 7-(2-chlorophenyl)-2-(cyclopropylamino)-7,8-dihydro- [ACD/Index Name]
7-(2-Chlorophenyl)-2-(cyclopropylamino)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
7-(2-Chlorophényl)-2-(cyclopropylamino)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
7-(2-Chlorphenyl)-2-(cyclopropylamino)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
515874-97-2 [RN]
7-(2-chlorophenyl)-2-(cyclopropylamino)-6,7,8-trihydroquinazolin-5-one
7-(2-chlorophenyl)-2-(cyclopropylamino)-7,8-dihydro-6H-quinazolin-5-one
7-(2-chlorophenyl)-2-(cyclopropylamino)-7,8-dihydroquinazolin-5(6H)-one
7-(2-Chloro-phenyl)-2-cyclopropylamino-7,8-dihydro-6H-quinazolin-5-one
C17H16ClN3O

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

A3383/0143568 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 494.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.9±31.5 °C
Index of Refraction: 1.688
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 314.27
ACD/KOC (pH 5.5): 2133.70
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 314.37
ACD/KOC (pH 7.4): 2134.38
Polar Surface Area: 55 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 72.1±3.0 dyne/cm
Molar Volume: 224.1±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-008  (Modified Grain method)
    Subcooled liquid VP: 8.27E-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):  3.157
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.315E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -7.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2982
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9920  (months      )
   Biowin4 (Primary Survey Model) :   2.9620  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2079
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2368
 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):  0.00011 Pa (8.27E-007 mm Hg)
  Log Koa (Koawin est  ): 11.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0272 
       Octanol/air (Koa) model:  0.176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.496 
       Mackay model           :  0.685 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7631 E-12 cm3/molecule-sec
      Half-Life =     0.777 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  318.4
      Log Koc:  2.503 

 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 = 1.624 (BCF = 42.05)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.362E+006  hours   (9.844E+004 days)
    Half-Life from Model Lake : 2.577E+007  hours   (1.074E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.00464         18.7         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.29            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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