Found 1878 results

Search term: MF = 'C_{30}H_{30}N_{4}O_{2}'
ChemSpider 2D Image | 10-(1H-Benzimidazol-2-ylmethyl)-11-(4-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one | C30H30N4O2

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

  • Molecular FormulaC30H30N4O2
  • Average mass478.585 Da
  • Monoisotopic mass478.236877 Da
  • ChemSpider ID3209391

More details:

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

10-(1H-Benzimidazol-2-ylmethyl)-11-(4-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-on [German] [ACD/IUPAC Name]
10-(1H-Benzimidazol-2-ylmethyl)-11-(4-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one [ACD/IUPAC Name]
10-(1H-Benzimidazol-2-ylméthyl)-11-(4-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, 10-(1H-benzimidazol-2-ylmethyl)-2,3,4,5,10,11-hexahydro-11-(4-methoxyphenyl)-3,3-dimethyl- [ACD/Index Name]
10-((1H-benzo[d]imidazol-2-yl)methyl)-11-(4-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
10-(1H-Benzoimidazol-2-ylmethyl)-11-(4-methoxy-phenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-dibenzo[b,e][1,4]diazepin-1-one
5-(1H-benzimidazol-2-ylmethyl)-6-(4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
669751-45-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 716.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.7±3.0 kJ/mol
    Flash Point: 387.1±32.9 °C
    Index of Refraction: 1.697
    Molar Refractivity: 141.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 3738.10
    ACD/KOC (pH 5.5): 10747.44
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6404.65
    ACD/KOC (pH 7.4): 18414.08
    Polar Surface Area: 70 Å2
    Polarizability: 55.9±0.5 10-24cm3
    Surface Tension: 66.4±5.0 dyne/cm
    Molar Volume: 366.4±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-017  (Modified Grain method)
    Subcooled liquid VP: 5.22E-014 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):  0.02383
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001725 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.611E-016 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)         :   0.0355
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4591  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6623  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4998
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6628
 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):  6.96E-012 Pa (5.22E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E+005 
       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 = 378.7574 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.333 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.546E+005
      Log Koc:  5.878 

 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 = 3.461 (BCF = 2889)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.683E+012  hours   (7.012E+010 days)
    Half-Life from Model Lake : 1.836E+013  hours   (7.65E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00357         0.573        1000       
   Water     3.01            4.32e+003    1000       
   Soil      63              8.64e+003    1000       
   Sediment  34              3.89e+004    0          
     Persistence Time: 7.06e+003 hr

    Click to predict properties on the Chemicalize site


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