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ChemSpider 2D Image | 6-(4-Methylphenyl)-5,7-diphenyl-2,3,6,7-tetrahydropyrrolo[3,4-e][1,4]diazepin-8(1H)-one | C26H23N3O

6-(4-Methylphenyl)-5,7-diphenyl-2,3,6,7-tetrahydropyrrolo[3,4-e][1,4]diazepin-8(1H)-one

  • Molecular FormulaC26H23N3O
  • Average mass393.480 Da
  • Monoisotopic mass393.184113 Da
  • ChemSpider ID2154169

More details:

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

6-(4-Methylphenyl)-5,7-diphenyl-2,3,6,7-tetrahydropyrrolo[3,4-e][1,4]diazepin-8(1H)-on [German] [ACD/IUPAC Name]
6-(4-Methylphenyl)-5,7-diphenyl-2,3,6,7-tetrahydropyrrolo[3,4-e][1,4]diazepin-8(1H)-one [ACD/IUPAC Name]
6-(4-Méthylphényl)-5,7-diphényl-2,3,6,7-tétrahydropyrrolo[3,4-e][1,4]diazépin-8(1H)-one [French] [ACD/IUPAC Name]
Pyrrolo[3,4-e]-1,4-diazepin-8(1H)-one, 2,3,6,7-tetrahydro-6-(4-methylphenyl)-5,7-diphenyl- [ACD/Index Name]
6-(4-METHYLPHENYL)-5,7-DIPHENYL-1,2,3,6-TETRAHYDROPYRROLO[3,4-E][1,4]DIAZEPIN-8-ONE
6-(4-methylphenyl)-5,7-diphenyl-1H,2H,3H-3-pyrrolino[3,4-f]1,4-diazepin-8-one

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

A2270/0095680 [DBID]
ChemDiv1_023386 [DBID]
EU-0074312 [DBID]
MLS000519072 [DBID]
SMR000129491 [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: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.0±30.1 °C
Index of Refraction: 1.663
Molar Refractivity: 120.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 6.15
ACD/KOC (pH 5.5): 34.92
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 24.83
ACD/KOC (pH 7.4): 140.92
Polar Surface Area: 45 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 324.9±7.0 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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-013  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  0.01565
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35104 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.865E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -11.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2350
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1124
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0329
 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):  3.23E-008 Pa (2.42E-010 mm Hg)
  Log Koa (Koawin est  ): 17.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93 
       Octanol/air (Koa) model:  9.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9972 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  3.152E+006
      Log Koc:  6.499 

 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 = 4.107 (BCF = 1.28e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+010  hours   (4.523E+008 days)
    Half-Life from Model Lake : 1.184E+011  hours   (4.934E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.0023          1.88         1000       
   Water     2.67            900          1000       
   Soil      44.5            1.8e+003     1000       
   Sediment  52.8            8.1e+003     0          
     Persistence Time: 3.53e+003 hr

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