ChemSpider 2D Image | 2,4-Bis(2,4-dimethoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine | C26H30N2O4

2,4-Bis(2,4-dimethoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

  • Molecular FormulaC26H30N2O4
  • Average mass434.527 Da
  • Monoisotopic mass434.220551 Da
  • ChemSpider ID2132130

More details:

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

1H-1,5-Benzodiazepine, 2,4-bis(2,4-dimethoxyphenyl)-2,3,4,5-tetrahydro-2-methyl- [ACD/Index Name]
2,4-Bis(2,4-dimethoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin [German] [ACD/IUPAC Name]
2,4-Bis(2,4-dimethoxyphenyl)-2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine [ACD/IUPAC Name]
2,4-Bis(2,4-diméthoxyphényl)-2-méthyl-2,3,4,5-tétrahydro-1H-1,5-benzodiazépine [French] [ACD/IUPAC Name]
2,4-Bis-(2,4-dimethoxy-phenyl)-2-methyl-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine
2,4-bis(2,4-dimethoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
331862-27-2 [RN]
AC1MEJW8
AGN-PC-05Z748
CHEMBL1587643
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00641465 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 613.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 259.1±21.0 °C
    Index of Refraction: 1.558
    Molar Refractivity: 125.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 14.97
    ACD/KOC (pH 5.5): 68.65
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 520.88
    ACD/KOC (pH 7.4): 2388.44
    Polar Surface Area: 61 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 388.9±3.0 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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.2081
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.964E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -14.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4169
   Biowin2 (Non-Linear Model)     :   0.5730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5244  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1591  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0467
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7808
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 18.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  1.27E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0904 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.602E+006
      Log Koc:  6.557 

 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 = 2.864 (BCF = 730.4)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.072E+012  hours   (2.53E+011 days)
    Half-Life from Model Lake : 6.624E+013  hours   (2.76E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       3.2e-007        1.13         1000       
   Water     3.43            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  7.13            3.89e+004    0          
     Persistence Time: 8.75e+003 hr

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