ChemSpider 2D Image | 11-(5-Chloro-2-hydroxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C21H21ClN2O2

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

  • Molecular FormulaC21H21ClN2O2
  • Average mass368.857 Da
  • Monoisotopic mass368.129150 Da
  • ChemSpider ID2200135

More details:

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

11-(5-Chlor-2-hydroxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
11-(5-Chloro-2-hydroxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
11-(5-Chloro-2-hydroxyphényl)-3,3-diméthyl-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-(5-chloro-2-hydroxyphenyl)-2,3,4,5,10,11-hexahydro-3,3-dimethyl- [ACD/Index Name]
11-(5-chloro-2-hydroxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one
309937-08-4 [RN]
6-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
6-(5-CHLORO-2-HYDROXYPHENYL)-9,9-DIMETHYL-6,8,10,11-TETRAHYDRO-5H-BENZO[C][1,5]BENZODIAZEPIN-7-ONE
AC1MFW87
AGN-PC-0K187K
More...

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

AE-848/37241009 [DBID]
BAS 02056209 [DBID]
ZINC00897473 [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: 513.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 264.4±30.1 °C
    Index of Refraction: 1.672
    Molar Refractivity: 102.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 670.07
    ACD/KOC (pH 5.5): 3622.08
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 681.16
    ACD/KOC (pH 7.4): 3682.02
    Polar Surface Area: 61 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 61.7±5.0 dyne/cm
    Molar Volume: 273.3±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-012  (Modified Grain method)
    Subcooled liquid VP: 8.54E-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):  7.076
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.438E-013 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)         :  -0.1393
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7293  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7975  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3568
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8013
 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):  1.14E-007 Pa (8.54E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.3 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.5241 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.141E+004
      Log Koc:  4.911 

 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 = 2.373 (BCF = 235.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.534E+009  hours   (1.056E+008 days)
    Half-Life from Model Lake : 2.764E+010  hours   (1.152E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00103         1.11         1000       
   Water     4.28            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  1.79            3.89e+004    0          
     Persistence Time: 7.56e+003 hr

    Click to predict properties on the Chemicalize site


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