ChemSpider 2D Image | 2-(Butylamino)-7-[4-(2-methyl-2-propanyl)phenyl]-7,8-dihydro-5(6H)-quinazolinone | C22H29N3O

2-(Butylamino)-7-[4-(2-methyl-2-propanyl)phenyl]-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC22H29N3O
  • Average mass351.485 Da
  • Monoisotopic mass351.231049 Da
  • ChemSpider ID4299527

More details:

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

2-(Butylamino)-7-[4-(2-methyl-2-propanyl)phenyl]-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-(Butylamino)-7-[4-(2-methyl-2-propanyl)phenyl]-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-(Butylamino)-7-[4-(2-méthyl-2-propanyl)phényl]-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
5(6H)-Quinazolinone, 2-(butylamino)-7-[4-(1,1-dimethylethyl)phenyl]-7,8-dihydro- [ACD/Index Name]
2-(butylamino)-7-(4-tert-butylphenyl)-7,8-dihydro-6H-quinazolin-5-one
2-(butylamino)-7-(4-tert-butylphenyl)-7,8-dihydroquinazolin-5(6H)-one
2-Butylamino-7-(4-tert-butyl-phenyl)-7,8-dihydro-6H-quinazolin-5-one
669750-29-2 [RN]
MFCD04221941

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 508.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.6±32.9 °C
    Index of Refraction: 1.577
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 5.64
    ACD/BCF (pH 5.5): 11421.18
    ACD/KOC (pH 5.5): 27927.35
    ACD/LogD (pH 7.4): 5.64
    ACD/BCF (pH 7.4): 11427.47
    ACD/KOC (pH 7.4): 27942.71
    Polar Surface Area: 55 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 319.1±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.04127
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.284E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -6.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3871
   Biowin2 (Non-Linear Model)     :   0.0445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2015  (months      )
   Biowin4 (Primary Survey Model) :   3.1886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1606
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5262
 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):  2.52E-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 12.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  1.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9747 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.237E+004
      Log Koc:  4.092 

 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 = 3.119 (BCF = 1316)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.381E+005  hours   (9921 days)
    Half-Life from Model Lake : 2.598E+006  hours   (1.082E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.0373          8.29         1000       
   Water     2.52            1.44e+003    1000       
   Soil      44.2            2.88e+003    1000       
   Sediment  53.2            1.3e+004     0          
     Persistence Time: 4.59e+003 hr

    Click to predict properties on the Chemicalize site


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