ChemSpider 2D Image | 2-(1,3-Benzothiazol-2-ylamino)-4-phenyl-4,6,7,8-tetrahydro-5(1H)-quinazolinone | C21H18N4OS

2-(1,3-Benzothiazol-2-ylamino)-4-phenyl-4,6,7,8-tetrahydro-5(1H)-quinazolinone

  • Molecular FormulaC21H18N4OS
  • Average mass374.459 Da
  • Monoisotopic mass374.120117 Da
  • ChemSpider ID2229458

More details:

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

2-(1,3-Benzothiazol-2-ylamino)-4-phenyl-4,6,7,8-tetrahydro-5(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylamino)-4-phenyl-4,6,7,8-tetrahydro-5(1H)-quinazolinone [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylamino)-4-phényl-4,6,7,8-tétrahydro-5(1H)-quinazolinone [French] [ACD/IUPAC Name]
5(1H)-Quinazolinone, 2-(2-benzothiazolylamino)-4,6,7,8-tetrahydro-4-phenyl- [ACD/Index Name]
2-(1,3-benzothiazol-2-ylamino)-4-phenyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
2-(1,3-benzothiazol-2-ylamino)-4-phenyl-4,6,7,8-tetrahydroquinazolin-5(1H)-one
2-(benzothiazol-2-ylamino)-4-phenyl-1,4,6,7,8-pentahydroquinazolin-5-one
2-(Benzothiazol-2-ylamino)-4-phenyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
669718-43-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 577.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.3±32.9 °C
    Index of Refraction: 1.770
    Molar Refractivity: 107.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 586.53
    ACD/KOC (pH 5.5): 3327.51
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 591.38
    ACD/KOC (pH 7.4): 3354.98
    Polar Surface Area: 95 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 61.9±7.0 dyne/cm
    Molar Volume: 258.6±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-014  (Modified Grain method)
    Subcooled liquid VP: 1.28E-011 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):  0.3153
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.921 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.750E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -17.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4704
   Biowin2 (Non-Linear Model)     :   0.0537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2362  (months      )
   Biowin4 (Primary Survey Model) :   3.1818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3185
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8013
 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):  1.71E-009 Pa (1.28E-011 mm Hg)
  Log Koa (Koawin est  ): 22.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+003 
       Octanol/air (Koa) model:  3.46E+009 
   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 = 288.6001 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.684 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.154E+006
      Log Koc:  6.062 

 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 = 3.037 (BCF = 1089)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.211E+015  hours   (3.838E+014 days)
    Half-Life from Model Lake : 1.005E+017  hours   (4.187E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       6.66e-008       0.718        1000       
   Water     6.7             1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

    Click to predict properties on the Chemicalize site


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