ChemSpider 2D Image | Azeto(1,2-a)(1,5)benzodiazepin-1(2H)-one, 2a-(4-chlorophenyl)-2a,3-dihydro-4-(methylthio)-2-phenoxy- | C24H19ClN2O2S

Azeto(1,2-a)(1,5)benzodiazepin-1(2H)-one, 2a-(4-chlorophenyl)-2a,3-dihydro-4-(methylthio)-2-phenoxy-

  • Molecular FormulaC24H19ClN2O2S
  • Average mass434.938 Da
  • Monoisotopic mass434.085571 Da
  • ChemSpider ID119041

More details:

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

2a-(4-Chlorophenyl)-4-(methylsulfanyl)-2-phenoxy-2a,3-dihydroazeto[1,2-a][1,5]benzodiazepin-1(2H)-one [ACD/IUPAC Name]
2a-(4-Chlorophényl)-4-(méthylsulfanyl)-2-phénoxy-2a,3-dihydroazéto[1,2-a][1,5]benzodiazépin-1(2H)-one [French] [ACD/IUPAC Name]
2a-(4-Chlorphenyl)-4-(methylsulfanyl)-2-phenoxy-2a,3-dihydroazeto[1,2-a][1,5]benzodiazepin-1(2H)-on [German] [ACD/IUPAC Name]
Azeto(1,2-a)(1,5)benzodiazepin-1(2H)-one, 2a-(4-chlorophenyl)-2a,3-dihydro-4-(methylthio)-2-phenoxy-
Azeto[1,2-a][1,5]benzodiazepin-1(2H)-one, 2a-(4-chlorophenyl)-2a,3-dihydro-4-(methylthio)-2-phenoxy- [ACD/Index Name]
1,5-Bdz
7-(4-Chlorophenyl)-8-phenoxy-4,5-benzo-3-aza-2-nonem
85741-29-3 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 325.9±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 122.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2677.70
ACD/KOC (pH 5.5): 9889.13
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2678.33
ACD/KOC (pH 7.4): 9891.46
Polar Surface Area: 67 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 323.7±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-013  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  0.07255
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0087385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.746E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.4582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7290  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0468
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4728
 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):  3.59E-008 Pa (2.69E-010 mm Hg)
  Log Koa (Koawin est  ): 16.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83.6 
       Octanol/air (Koa) model:  6.03E+003 
   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 =  44.0008 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.917 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    :  1.114E+006
      Log Koc:  6.047 

 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 = 3.274 (BCF = 1879)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.479E+009  hours   (3.533E+008 days)
    Half-Life from Model Lake :  9.25E+010  hours   (3.854E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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         5.83         1000       
   Water     2.65            4.32e+003    1000       
   Soil      79.1            8.64e+003    1000       
   Sediment  18.2            3.89e+004    0          
     Persistence Time: 9.76e+003 hr

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