ChemSpider 2D Image | 1-[2-(4-Methoxyphenyl)ethyl]-2-(4-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4(1H)-thione | C23H23N3O3S

1-[2-(4-Methoxyphenyl)ethyl]-2-(4-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4(1H)-thione

  • Molecular FormulaC23H23N3O3S
  • Average mass421.512 Da
  • Monoisotopic mass421.146027 Da
  • ChemSpider ID1008937

More details:

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

1-[2-(4-Methoxyphenyl)ethyl]-2-(4-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4(1H)-thione
4(1H)-quinazolinethione, 5,6,7,8-tetrahydro-1-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)-
1-(4-methoxyphenethyl)-2-(4-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4(1H)-thione
1-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,4,5,6,7,8-hexahydroquinazoline-4-thione
1-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,5,6,7,8-pentahydroquinazoline-4-thione
1-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-4(1H)-quinazolinethione
1-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
616214-21-2 [RN]
MFCD03786908

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

ZINC00958919 [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: 602.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.2±34.3 °C
    Index of Refraction: 1.660
    Molar Refractivity: 119.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4636.90
    ACD/KOC (pH 5.5): 14651.39
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4636.90
    ACD/KOC (pH 7.4): 14651.39
    Polar Surface Area: 103 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 323.7±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-013  (Modified Grain method)
    Subcooled liquid VP: 1.63E-010 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):  0.003683
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00086616 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]:  8.012E-011 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)         :   0.4284
   Biowin2 (Non-Linear Model)     :   0.0654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9651  (months      )
   Biowin4 (Primary Survey Model) :   3.1398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3955
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6188
 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):  2.17E-008 Pa (1.63E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  138 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.5218 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.16E+005
      Log Koc:  5.619 

 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 = 4.165 (BCF = 1.463e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:   1.5E+007  hours   (6.252E+005 days)
    Half-Life from Model Lake : 1.637E+008  hours   (6.82E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.0112          1.05         1000       
   Water     2.21            1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  63.6            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

    Click to predict properties on the Chemicalize site


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