ChemSpider 2D Image | 1-[2-(4-Morpholinyl)ethyl]-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione | C20H25N3OS

1-[2-(4-Morpholinyl)ethyl]-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione

  • Molecular FormulaC20H25N3OS
  • Average mass355.497 Da
  • Monoisotopic mass355.171844 Da
  • ChemSpider ID577055

More details:

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

1-[2-(4-Morpholinyl)ethyl]-2-phenyl-5,6,7,8-tetrahydro-4(1H)-chinazolinthion [German] [ACD/IUPAC Name]
1-[2-(4-Morpholinyl)ethyl]-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione [ACD/IUPAC Name]
1-[2-(4-Morpholinyl)éthyl]-2-phényl-5,6,7,8-tétrahydro-4(1H)-quinazolinethione [French] [ACD/IUPAC Name]
4(1H)-Quinazolinethione, 5,6,7,8-tetrahydro-1-[2-(4-morpholinyl)ethyl]-2-phenyl- [ACD/Index Name]
1-(2-morpholin-4-ylethyl)-2-phenyl-1,5,6,7,8-pentahydroquinazoline-4-thione
1-(2-Morpholin-4-yl-ethyl)-2-phenyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
1-(2-morpholin-4-ylethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
1-(2-morpholinoethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4(1H)-thione
1-[2-(morpholin-4-yl)ethyl]-2-phenyl-1,4,5,6,7,8-hexahydroquinazoline-4-thione
1-[2-(morpholin-4-yl)ethyl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4(1H)-thione
More...

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

MLS000082549 [DBID]
SMR000044231 [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: 515.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.6±32.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 104.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 17.40
    ACD/KOC (pH 5.5): 141.22
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 151.27
    ACD/KOC (pH 7.4): 1227.58
    Polar Surface Area: 60 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 281.9±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-010  (Modified Grain method)
    Subcooled liquid VP: 1.87E-008 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):  5.534
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.658 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.471E-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)         :   0.1538
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1721  (months      )
   Biowin4 (Primary Survey Model) :   3.0420  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1311
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6631
 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):  2.49E-006 Pa (1.87E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.6065 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.365 Min
   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): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.169E+004
      Log Koc:  4.068 

 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 = 2.019 (BCF = 104.5)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.506E+007  hours   (3.127E+006 days)
    Half-Life from Model Lake : 8.188E+008  hours   (3.412E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00387         0.689        1000       
   Water     10.1            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.942           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement