ChemSpider 2D Image | 11-(3-Chloro-5-ethoxy-4-hydroxyphenyl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C25H23ClN2O3S

11-(3-Chloro-5-ethoxy-4-hydroxyphenyl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC25H23ClN2O3S
  • Average mass466.980 Da
  • Monoisotopic mass466.111786 Da
  • ChemSpider ID2209833

More details:

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

11-(3-Chlor-5-ethoxy-4-hydroxyphenyl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
11-(3-Chloro-5-ethoxy-4-hydroxyphenyl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
11-(3-Chloro-5-éthoxy-4-hydroxyphényl)-3-(2-thiényl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
1H-Dibenzo[b,e][1,4]diazepin-1-one, 11-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,3,4,5,10,11-hexahydro-3-(2-thienyl)- [ACD/Index Name]
11-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3-(2-thienyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one
11-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3-(thiophen-2-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
11-(3-Chloro-5-ethoxy-4-hydroxy-phenyl)-3-thiophen-2-yl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
524000-21-3 [RN]
6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
AC1MGIOO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3157/0133547 [DBID]
AE-848/42025632 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 651.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±3.0 kJ/mol
    Flash Point: 347.8±31.5 °C
    Index of Refraction: 1.700
    Molar Refractivity: 126.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1479.39
    ACD/KOC (pH 5.5): 6410.36
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1378.29
    ACD/KOC (pH 7.4): 5972.29
    Polar Surface Area: 99 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 68.8±5.0 dyne/cm
    Molar Volume: 328.0±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-015  (Modified Grain method)
    Subcooled liquid VP: 7.83E-013 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):  0.0776
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1845
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5916  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8180  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4654
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4557
 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):  1.04E-010 Pa (7.83E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.2762 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   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
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.402E+005
      Log Koc:  5.973 

 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 = 3.065 (BCF = 1162)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.117E+011  hours   (4.656E+009 days)
    Half-Life from Model Lake : 1.219E+012  hours   (5.079E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.00627         0.913        1000       
   Water     4.41            4.32e+003    1000       
   Soil      78.9            8.64e+003    1000       
   Sediment  16.7            3.89e+004    0          
     Persistence Time: 5.92e+003 hr

    Click to predict properties on the Chemicalize site


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