ChemSpider 2D Image | MFCD01655327 | C26H30N2O4

MFCD01655327

  • Molecular FormulaC26H30N2O4
  • Average mass434.527 Da
  • Monoisotopic mass434.220551 Da
  • ChemSpider ID2384588

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

1H-Dibenzo[b,e][1,4]diazepin-1-one, 11-[4-(acetyloxy)-3-methoxyphenyl]-2,3,4,5,10,11-hexahydro-3,3,7,8-tetramethyl- [ACD/Index Name]
2-Methoxy-4-(3,3,7,8-tetramethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate [ACD/IUPAC Name]
2-Methoxy-4-(3,3,7,8-tetramethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-méthoxy-4-(3,3,7,8-tétraméthyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazépin-11-yl)phényle [French] [ACD/IUPAC Name]
MFCD01655327
[2-methoxy-4-(2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
[2-methoxy-4-[(6R)-2,3,9,9-tetramethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
2-(methyloxy)-4-(3,3,7,8-tetramethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate
2-methoxy-4-(3,3,7,8-tetramethyl-1-oxo(2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-11-yl))phenyl acetate
330958-13-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13506023 [DBID]
BAS 01403952 [DBID]
EU-0082937 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 572.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 299.8±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 122.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 511.97
    ACD/KOC (pH 5.5): 2709.90
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 750.39
    ACD/KOC (pH 7.4): 3971.89
    Polar Surface Area: 77 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 52.8±5.0 dyne/cm
    Molar Volume: 353.4±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-012  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  0.2206
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043838 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       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]:  6.661E-012 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)         :   0.3115
   Biowin2 (Non-Linear Model)     :   0.1584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6668  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9974  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0163
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8417
 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):  7.87E-008 Pa (5.9E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.1 
       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 = 280.9308 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.413 Min
   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    :  2.592E+004
      Log Koc:  4.414 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.480E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.460  days   
  Kb Half-Life at pH 7:      94.598  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.841 (BCF = 692.9)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.832E+008  hours   (7.634E+006 days)
    Half-Life from Model Lake : 1.999E+009  hours   (8.328E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00532         0.734        1000       
   Water     5.02            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  9.72            3.89e+004    0          
     Persistence Time: 5.52e+003 hr

    Click to predict properties on the Chemicalize site


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