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Search term: MF = 'C_{18}H_{23}N_{3}S'
ChemSpider 2D Image | N,N-Dimethyl-2-[(4-methylbenzyl)sulfanyl]-5,6,7,8-tetrahydro-4-quinazolinamine | C18H23N3S

N,N-Dimethyl-2-[(4-methylbenzyl)sulfanyl]-5,6,7,8-tetrahydro-4-quinazolinamine

  • Molecular FormulaC18H23N3S
  • Average mass313.460 Da
  • Monoisotopic mass313.161255 Da
  • ChemSpider ID2799559

More details:

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

4-Quinazolinamine, 5,6,7,8-tetrahydro-N,N-dimethyl-2-[[(4-methylphenyl)methyl]thio]- [ACD/Index Name]
N,N-Dimethyl-2-[(4-methylbenzyl)sulfanyl]-5,6,7,8-tetrahydro-4-chinazolinamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-[(4-methylbenzyl)sulfanyl]-5,6,7,8-tetrahydro-4-quinazolinamine [ACD/IUPAC Name]
N,N-Diméthyl-2-[(4-méthylbenzyl)sulfanyl]-5,6,7,8-tétrahydro-4-quinazolinamine [French] [ACD/IUPAC Name]
338776-87-7 [RN]
MFCD01443961 [MDL number]
N,N-dimethyl-2-{[(4-methylphenyl)methyl]sulfanyl}-5,6,7,8-tetrahydroquinazolin-4-amine
N,N-dimethyl-N-{2-[(4-methylbenzyl)sulfanyl]-5,6,7,8-tetrahydro-4-quinazolinyl}amine

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

MLS000326555 [DBID]
SMR000179132 [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: 497.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.7±28.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 93.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.84
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 3488.67
    ACD/KOC (pH 5.5): 9424.04
    ACD/LogD (pH 7.4): 5.43
    ACD/BCF (pH 7.4): 7918.21
    ACD/KOC (pH 7.4): 21389.69
    Polar Surface Area: 54 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 266.7±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-008  (Modified Grain method)
    Subcooled liquid VP: 2.17E-006 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):  0.02736
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.638E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -7.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6530
   Biowin2 (Non-Linear Model)     :   0.2962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1220
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5639
 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):  0.000289 Pa (2.17E-006 mm Hg)
  Log Koa (Koawin est  ): 14.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  77.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.9761 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 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): 0.363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.325E+005
      Log Koc:  5.726 

 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 = 4.325 (BCF = 2.113e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.956E+006  hours   (1.649E+005 days)
    Half-Life from Model Lake : 4.316E+007  hours   (1.798E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.00106         0.261        1000       
   Water     2.26            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  57.8            8.1e+003     0          
     Persistence Time: 3.53e+003 hr

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