ChemSpider 2D Image | 2-(1,3-Benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-5(1H)-quinazolinone | C21H17ClN4OS

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

  • Molecular FormulaC21H17ClN4OS
  • Average mass408.904 Da
  • Monoisotopic mass408.081146 Da
  • ChemSpider ID2241864

More details:

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

2-(1,3-Benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-5(1H)-quinazolinone [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylamino)-4-(2-chlorophényl)-4,6,7,8-tétrahydro-5(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylamino)-4-(2-chlorphenyl)-4,6,7,8-tetrahydro-5(1H)-chinazolinon [German] [ACD/IUPAC Name]
5(1H)-Quinazolinone, 2-(2-benzothiazolylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro- [ACD/Index Name]
2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one
2-(benzothiazol-2-ylamino)-4-(2-chlorophenyl)-1,4,6,7,8-pentahydroquinazolin-5-one
2-(Benzothiazol-2-ylamino)-4-(2-chloro-phenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
717891-97-9 [RN]

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

ChemDiv3_007354 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 585.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.0±32.9 °C
    Index of Refraction: 1.777
    Molar Refractivity: 112.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1836.06
    ACD/KOC (pH 5.5): 7540.38
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1843.34
    ACD/KOC (pH 7.4): 7570.27
    Polar Surface Area: 95 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 62.9±7.0 dyne/cm
    Molar Volume: 267.9±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-015  (Modified Grain method)
    Subcooled liquid VP: 4.13E-012 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):  0.05442
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8683 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 :   9.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.932E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -17.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1435
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9315  (months      )
   Biowin4 (Primary Survey Model) :   2.9618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4230
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3263
 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):  5.51E-010 Pa (4.13E-012 mm Hg)
  Log Koa (Koawin est  ): 22.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+003 
       Octanol/air (Koa) model:  2.08E+010 
   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 = 285.6247 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.962 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    :  1.908E+006
      Log Koc:  6.281 

 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 = 3.533 (BCF = 3414)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+016  hours   (5.397E+014 days)
    Half-Life from Model Lake : 1.413E+017  hours   (5.888E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       1.26e-007       0.724        1000       
   Water     4.05            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  34.7            1.3e+004     0          
     Persistence Time: 4.29e+003 hr

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