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-(4-methoxybenzyl)acetamide

Molecular FormulaC₃₁H₃₇N₃O₃
Average mass499.644 Da
Monoisotopic mass499.283478 Da
ChemSpider ID12267171

More details:

Names and Synonyms

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-N-[(4-methoxyphenyl)methyl]-3,3-dimethyl-1-oxo- [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-(4-methoxybenzyl)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-(4-methoxybenzyl)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-(4-méthoxybenzyl)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-(4-methoxybenzyl)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-(4-methoxybenzyl)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-(4-methoxy-benzyl)-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-[(4-methoxyphenyl)methyl]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-(4-methoxybenzyl)acetamide

906783-50-4 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:	709.3±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization:	103.7±3.0 kJ/mol
Flash Point:	382.8±32.9 °C
Index of Refraction:	1.628
Molar Refractivity:	145.8±0.4 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	4.68
ACD/LogD (pH 5.5):	4.64
ACD/BCF (pH 5.5):	1973.81
ACD/KOC (pH 5.5):	7923.44
ACD/LogD (pH 7.4):	4.64
ACD/BCF (pH 7.4):	1997.04
ACD/KOC (pH 7.4):	8016.70
Polar Surface Area:	71 Å²
Polarizability:	57.8±0.5 10^-24cm³
Surface Tension:	55.4±5.0 dyne/cm
Molar Volume:	410.6±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-016  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  0.00269
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020806 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]:  1.026E-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)         :   0.2356
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3583  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3131
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2843
 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):  6.24E-011 Pa (4.68E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E+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 = 369.5511 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.839 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    :  1.363E+006
      Log Koc:  6.135 

 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 = 4.194 (BCF = 1.562e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.275E+010  hours   (5.312E+008 days)
    Half-Life from Model Lake : 1.391E+011  hours   (5.795E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.00221         0.461        1000       
   Water     1.15            4.32e+003    1000       
   Soil      43.4            8.64e+003    1000       
   Sediment  55.4            3.89e+004    0          
     Persistence Time: 9.75e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

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-(4-methoxybenzyl)acetamide

More details:

Search ChemSpider:

Search Google: