ChemSpider 2D Image | 4,6-Dimethyl-2-[(3-nitrobenzyl)sulfanyl]quinazoline | C17H15N3O2S

4,6-Dimethyl-2-[(3-nitrobenzyl)sulfanyl]quinazoline

  • Molecular FormulaC17H15N3O2S
  • Average mass325.385 Da
  • Monoisotopic mass325.088501 Da
  • ChemSpider ID772987

More details:

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

4,6-Dimethyl-2-[(3-nitrobenzyl)sulfanyl]chinazolin [German] [ACD/IUPAC Name]
4,6-Dimethyl-2-[(3-nitrobenzyl)sulfanyl]quinazoline [ACD/IUPAC Name]
4,6-Diméthyl-2-[(3-nitrobenzyl)sulfanyl]quinazoline [French] [ACD/IUPAC Name]
Quinazoline, 4,6-dimethyl-2-[[(3-nitrophenyl)methyl]thio]- [ACD/Index Name]
377050-73-2 [RN]
4,6-Dimethyl-2-(3-nitro-benzylsulfanyl)-quinazoline
4,6-dimethyl-2-[(3-nitrobenzyl)thio]quinazoline
4,6-dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
4,6-dimethyl-2-[(3-nitrophenyl)methylthio]quinazoline

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

MLS000574034 [DBID]
SMR000195622 [DBID]
ZINC00456594 [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: 559.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 291.9±30.7 °C
    Index of Refraction: 1.686
    Molar Refractivity: 92.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2594.35
    ACD/KOC (pH 5.5): 9668.07
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2594.72
    ACD/KOC (pH 7.4): 9669.44
    Polar Surface Area: 97 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 68.3±5.0 dyne/cm
    Molar Volume: 243.3±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-007 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):  0.2417
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.657E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -8.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3969
   Biowin2 (Non-Linear Model)     :   0.0490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1608  (months      )
   Biowin4 (Primary Survey Model) :   3.1328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3587
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7969
 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-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 13.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  3.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7165 E-12 cm3/molecule-sec
      Half-Life =     0.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.742E+004
      Log Koc:  4.889 

 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 = 3.057 (BCF = 1139)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.449E+006  hours   (3.52E+005 days)
    Half-Life from Model Lake : 9.217E+007  hours   (3.84E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.00573         12.4         1000       
   Water     6.67            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

    Click to predict properties on the Chemicalize site


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