ChemSpider 2D Image | 2-[(Mesitylmethyl)sulfanyl]-6,7-dimethoxy-3-octyl-4(3H)-quinazolinimine | C28H39N3O2S

2-[(Mesitylmethyl)sulfanyl]-6,7-dimethoxy-3-octyl-4(3H)-quinazolinimine

  • Molecular FormulaC28H39N3O2S
  • Average mass481.693 Da
  • Monoisotopic mass481.276306 Da
  • ChemSpider ID17991988

More details:

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

2-[(Mesitylmethyl)sulfanyl]-6,7-dimethoxy-3-octyl-4(3H)-chinazolinimin [German] [ACD/IUPAC Name]
2-[(Mesitylmethyl)sulfanyl]-6,7-dimethoxy-3-octyl-4(3H)-quinazolinimine [ACD/IUPAC Name]
2-[(Mésitylméthyl)sulfanyl]-6,7-diméthoxy-3-octyl-4(3H)-quinazolinimine [French] [ACD/IUPAC Name]
4(3H)-Quinazolinimine, 6,7-dimethoxy-3-octyl-2-[[(2,4,6-trimethylphenyl)methyl]thio]- [ACD/Index Name]
6,7-dimethoxy-3-octyl-2-{[(2,4,6-trimethylphenyl)methyl]sulfanyl}-3,4-dihydroquinazolin-4-imine
860789-49-7 [RN]
MFCD03617911 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 609.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.1±34.3 °C
    Index of Refraction: 1.573
    Molar Refractivity: 142.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 7.89
    ACD/LogD (pH 5.5): 8.04
    ACD/BCF (pH 5.5): 740796.63
    ACD/KOC (pH 5.5): 534586.88
    ACD/LogD (pH 7.4): 8.10
    ACD/BCF (pH 7.4): 835705.63
    ACD/KOC (pH 7.4): 603076.81
    Polar Surface Area: 83 Å2
    Polarizability: 56.4±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 431.9±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) =  7.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.0001989
       log Kow used: 7.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9583e-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 :   1.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.81  (KowWin est)
  Log Kaw used:  -11.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0545
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0922  (months      )
   Biowin4 (Primary Survey Model) :   3.3705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1182
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6868
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (Koawin est  ): 18.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  1.98E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.3379 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.766E+007
      Log Koc:  7.678 

 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 = 2.194 (BCF = 156.5)
       log Kow used: 7.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.556E+009  hours   (2.732E+008 days)
    Half-Life from Model Lake : 7.152E+010  hours   (2.98E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00344         1.4          1000       
   Water     1.23            1.44e+003    1000       
   Soil      39.2            2.88e+003    1000       
   Sediment  59.6            1.3e+004     0          
     Persistence Time: 5.76e+003 hr

    Click to predict properties on the Chemicalize site


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