ChemSpider 2D Image | 3,3-Dimethyl-10-(3-methylbutanoyl)-11-(3-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C25H29N3O2

3,3-Dimethyl-10-(3-methylbutanoyl)-11-(3-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

  • Molecular FormulaC25H29N3O2
  • Average mass403.517 Da
  • Monoisotopic mass403.225983 Da
  • ChemSpider ID2397429

More details:






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

1H-Dibenzo[b,e][1,4]diazepin-1-one, 2,3,4,5,10,11-hexahydro-3,3-dimethyl-10-(3-methyl-1-oxobutyl)-11-(3-pyridinyl)- [ACD/Index Name]
3,3-Dimethyl-10-(3-methylbutanoyl)-11-(3-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
3,3-Dimethyl-10-(3-methylbutanoyl)-11-(3-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
3,3-Diméthyl-10-(3-méthylbutanoyl)-11-(3-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-1-one [French] [ACD/IUPAC Name]
3,3-dimethyl-10-(3-methylbutanoyl)-11-(pyridin-3-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3,3-dimethyl-10-(3-methylbutanoyl)-11-(3-pyridyl)-2,3,4-trihydro-5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one
3,3-dimethyl-10-(3-methylbutanoyl)-11-pyridin-3-yl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3,3-Dimethyl-10-(3-methyl-butyryl)-11-pyridin-3-yl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
378215-31-7 [RN]
9,9-dimethyl-5-(3-methylbutanoyl)-6-pyridin-3-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03058294 [DBID]
EU-0076067 [DBID]
TimTec1_007240 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 618.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.7±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 117.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 429.34
ACD/KOC (pH 5.5): 2594.55
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 472.95
ACD/KOC (pH 7.4): 2858.08
Polar Surface Area: 62 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 335.5±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-012  (Modified Grain method)
    Subcooled liquid VP: 1.47E-009 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):  45.19
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.621 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       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]:  9.212E-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)         :   0.2002
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6695  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2717
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5232
 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):  1.96E-007 Pa (1.47E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.3 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.6541 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.263 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
   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    :  1.332E+005
      Log Koc:  5.124 

 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 = 2.103 (BCF = 126.9)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.277E+010  hours   (5.32E+008 days)
    Half-Life from Model Lake : 1.393E+011  hours   (5.804E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.000151        1.5          1000       
   Water     4.55            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.732           3.89e+004    0          
     Persistence Time: 7.71e+003 hr




                    

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