ChemSpider 2D Image | 1-Isobutyl-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione | C18H22N2S

1-Isobutyl-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione

  • Molecular FormulaC18H22N2S
  • Average mass298.446 Da
  • Monoisotopic mass298.150360 Da
  • ChemSpider ID622081

More details:

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

1-Isobutyl-2-phenyl-5,6,7,8-tetrahydro-4(1H)-chinazolinthion [German] [ACD/IUPAC Name]
1-Isobutyl-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione [ACD/IUPAC Name]
1-Isobutyl-2-phényl-5,6,7,8-tétrahydro-4(1H)-quinazolinethione [French] [ACD/IUPAC Name]
4(1H)-Quinazolinethione, 5,6,7,8-tetrahydro-1-(2-methylpropyl)-2-phenyl- [ACD/Index Name]
1-(2-methylpropyl)-2-phenyl-1,5,6,7,8-pentahydroquinazoline-4-thione
1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4(1H)-thione
1-(2-methylpropyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
1-Isobutyl-2-phenyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
501105-88-0 [RN]
AC1LEJDQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000535559 [DBID]
SMR000142995 [DBID]
ZINC00106686 [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: 426.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 211.9±24.0 °C
    Index of Refraction: 1.626
    Molar Refractivity: 91.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1832.37
    ACD/KOC (pH 5.5): 7538.09
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1832.37
    ACD/KOC (pH 7.4): 7538.11
    Polar Surface Area: 48 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 40.1±7.0 dyne/cm
    Molar Volume: 259.3±7.0 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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-008  (Modified Grain method)
    Subcooled liquid VP: 8.92E-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):  0.1986
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.350E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7336
   Biowin2 (Non-Linear Model)     :   0.6387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0562
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2019
 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):  0.000119 Pa (8.92E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.477 
       Mackay model           :  0.669 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.8243 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.592E+004
      Log Koc:  4.555 

 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 = 3.628 (BCF = 4246)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.325E+004  hours   (968.9 days)
    Half-Life from Model Lake : 2.538E+005  hours   (1.058E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.0245          1.15         1000       
   Water     6.2             900          1000       
   Soil      44.2            1.8e+003     1000       
   Sediment  49.5            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

    Click to predict properties on the Chemicalize site


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