ChemSpider 2D Image | 11-(4-Isopropoxy-3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C25H30N2O3

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

  • Molecular FormulaC25H30N2O3
  • Average mass406.517 Da
  • Monoisotopic mass406.225647 Da
  • ChemSpider ID2412738

More details:

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

11-(4-Isopropoxy-3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
11-(4-Isopropoxy-3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
11-(4-Isopropoxy-3-méthoxyphényl)-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, 2,3,4,5,10,11-hexahydro-11-[3-methoxy-4-(1-methylethoxy)phenyl]-3,3-dimethyl- [ACD/Index Name]
11-(4-Isopropoxy-3-methoxy-phenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
11-[3-methoxy-4-(methylethoxy)phenyl]-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one
11-[3-methoxy-4-(propan-2-yloxy)phenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
MFCD05857844

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

A3682/0156194 [DBID]
BAS 11411423 [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: 559.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.4±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 117.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 968.77
ACD/KOC (pH 5.5): 4648.42
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1064.88
ACD/KOC (pH 7.4): 5109.58
Polar Surface Area: 60 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 341.9±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-011  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  0.5073
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027294 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]:  2.868E-011 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)         :   0.1732
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6801  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1982
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5283
 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):  5.45E-007 Pa (4.09E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.8033 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.484E+004
      Log Koc:  4.652 

 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 = 2.672 (BCF = 470.3)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.116E+007  hours   (1.715E+006 days)
    Half-Life from Model Lake :  4.49E+008  hours   (1.871E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00556         0.931        1000       
   Water     5.05            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  5.73            3.89e+004    0          
     Persistence Time: 5.74e+003 hr

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