Found 2097 results

Search term: MF = 'C_{29}H_{34}N_{4}O_{2}'
ChemSpider 2D Image | 2-[11-(3-Cyclohexen-1-yl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-N-(2-pyridinylmethyl)acetamide | C29H34N4O2

2-[11-(3-Cyclohexen-1-yl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-N-(2-pyridinylmethyl)acetamide

  • Molecular FormulaC29H34N4O2
  • Average mass470.606 Da
  • Monoisotopic mass470.268188 Da
  • ChemSpider ID12267153

More details:

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

10H-Dibenzo[b,e][1,4]diazepine-10-acetamide, 11-(3-cyclohexen-1-yl)-1,2,3,4,5,11-hexahydro-3,3-dimethyl-1-oxo-N-(2-pyridinylmethyl)- [ACD/Index Name]
2-[11-(3-Cyclohexen-1-yl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-N-(2-pyridinylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[11-(3-Cyclohexen-1-yl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-N-(2-pyridinylmethyl)acetamide [ACD/IUPAC Name]
2-[11-(3-Cyclohexén-1-yl)-3,3-diméthyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazépin-10-yl]-N-(2-pyridinylméthyl)acétamide [French] [ACD/IUPAC Name]
2-(11-cyclohex-3-en-1-yl-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)-N-(pyridin-2-ylmethyl)acetamide
2-(11-Cyclohex-3-enyl-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-dibenzo[b,e][1,4]diazepin-10-yl)-N-pyridin-2-ylmethyl-acetamide
2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(pyridin-2-ylmethyl)acetamide
2-[11-(cyclohex-3-en-1-yl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-N-(pyridin-2-ylmethyl)acetamide
906783-21-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 691.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.3±3.0 kJ/mol
    Flash Point: 372.1±31.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 137.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 263.21
    ACD/KOC (pH 5.5): 1853.10
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 276.52
    ACD/KOC (pH 7.4): 1946.77
    Polar Surface Area: 74 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 58.7±5.0 dyne/cm
    Molar Volume: 381.9±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-015  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  0.9982
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-015 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)         :  -0.0370
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2664  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7834  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4558
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7417
 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):  1.91E-010 Pa (1.43E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+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 = 368.7215 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.886 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 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    :  1.915E+006
      Log Koc:  6.282 

 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 = 3.216 (BCF = 1645)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.248E+012  hours   (5.202E+010 days)
    Half-Life from Model Lake : 1.362E+013  hours   (5.675E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.00125         0.462        1000       
   Water     3.21            4.32e+003    1000       
   Soil      77.8            8.64e+003    1000       
   Sediment  19              3.89e+004    0          
     Persistence Time: 7.96e+003 hr

    Click to predict properties on the Chemicalize site


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