ChemSpider 2D Image | 2-[(4-Chlorobenzyl)sulfanyl]-4-(2,3-dimethylphenoxy)-5,6,7,8-tetrahydroquinazoline | C23H23ClN2OS

2-[(4-Chlorobenzyl)sulfanyl]-4-(2,3-dimethylphenoxy)-5,6,7,8-tetrahydroquinazoline

  • Molecular FormulaC23H23ClN2OS
  • Average mass410.960 Da
  • Monoisotopic mass410.121948 Da
  • ChemSpider ID3035583

More details:

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

2-[(4-Chlorbenzyl)sulfanyl]-4-(2,3-dimethylphenoxy)-5,6,7,8-tetrahydrochinazolin [German] [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfanyl]-4-(2,3-dimethylphenoxy)-5,6,7,8-tetrahydroquinazoline [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfanyl]-4-(2,3-diméthylphénoxy)-5,6,7,8-tétrahydroquinazoline [French] [ACD/IUPAC Name]
Quinazoline, 2-[[(4-chlorophenyl)methyl]thio]-4-(2,3-dimethylphenoxy)-5,6,7,8-tetrahydro- [ACD/Index Name]
2-[(4-chlorobenzyl)sulfanyl]-5,6,7,8-tetrahydro-4-quinazolinyl 2,3-dimethylphenyl ether
2-[(4-CHLOROBENZYL)SULFANYL]-5,6,7,8-TETRAHYDRO-4-QUINAZOLINYL-2,3-DIMETHYLPHENYL ETHER
2-{[(4-chlorophenyl)methyl]sulfanyl}-4-(2,3-dimethylphenoxy)-5,6,7,8-tetrahydroquinazoline
339019-02-2 [RN]
MFCD01568392 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 553.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 288.5±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 116.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.89
    ACD/LogD (pH 5.5): 7.41
    ACD/BCF (pH 5.5): 252910.84
    ACD/KOC (pH 5.5): 256433.16
    ACD/LogD (pH 7.4): 7.41
    ACD/BCF (pH 7.4): 253001.11
    ACD/KOC (pH 7.4): 256524.67
    Polar Surface Area: 60 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 61.4±5.0 dyne/cm
    Molar Volume: 319.5±5.0 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) =  9.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  1.227e-005
       log Kow used: 9.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6125e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.953E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.75  (KowWin est)
  Log Kaw used:  -7.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4788
   Biowin2 (Non-Linear Model)     :   0.0244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9347  (months      )
   Biowin4 (Primary Survey Model) :   2.9524  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3406
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4651
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 16.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  1.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.8697 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.079E+007
      Log Koc:  7.033 

 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 = 1.039 (BCF = 10.93)
       log Kow used: 9.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.347E+005  hours   (2.645E+004 days)
    Half-Life from Model Lake : 6.924E+006  hours   (2.885E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00263         0.262        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

    Click to predict properties on the Chemicalize site


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