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ChemSpider 2D Image | 2-(Cyclopropylamino)-7,7-dimethyl-7,8-dihydro-5(6H)-quinazolinone | C13H17N3O

2-(Cyclopropylamino)-7,7-dimethyl-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC13H17N3O
  • Average mass231.294 Da
  • Monoisotopic mass231.137161 Da
  • ChemSpider ID817451

More details:

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

2-(Cyclopropylamino)-7,7-dimethyl-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-(Cyclopropylamino)-7,7-dimethyl-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-(Cyclopropylamino)-7,7-diméthyl-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
5(6H)-Quinazolinone, 2-(cyclopropylamino)-7,8-dihydro-7,7-dimethyl- [ACD/Index Name]
2-(cyclopropylamino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
2-(cyclopropylamino)-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
2-Cyclopropylamino-7,7-dimethyl-7,8-dihydro-6H-quinazolin-5-one
515874-75-6 [RN]

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

ZINC00534276 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 408.0±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.5±29.6 °C
    Index of Refraction: 1.620
    Molar Refractivity: 65.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.55
    ACD/KOC (pH 5.5): 518.45
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.57
    ACD/KOC (pH 7.4): 518.76
    Polar Surface Area: 55 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 186.4±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-006  (Modified Grain method)
    Subcooled liquid VP: 9.98E-005 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):  147.8
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2101.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -6.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2813
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2436  (months      )
   Biowin4 (Primary Survey Model) :   3.1615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0767
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8648
 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):  0.0133 Pa (9.98E-005 mm Hg)
  Log Koa (Koawin est  ): 8.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  0.000233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00808 
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.0183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1409 E-12 cm3/molecule-sec
      Half-Life =     3.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.12
      Log Koc:  1.083 

 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 = 0.540 (BCF = 3.466)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.903E+004  hours   (2876 days)
    Half-Life from Model Lake : 7.532E+005  hours   (3.138E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.0663          81.7         1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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