Found 3 results

Search term: DOIVOPCCTULFST (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3E)-7-Chloro-3-[(dimethylamino)methylene]-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one | C19H18ClN3O

(3E)-7-Chloro-3-[(dimethylamino)methylene]-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one

  • Molecular FormulaC19H18ClN3O
  • Average mass339.819 Da
  • Monoisotopic mass339.113831 Da
  • ChemSpider ID1485090

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-7-Chlor-3-[(dimethylamino)methylen]-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
(3E)-7-Chloro-3-[(dimethylamino)methylene]-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
(3E)-7-Chloro-3-[(diméthylamino)méthylène]-1-méthyl-5-phényl-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
2H-1,4-Benzodiazepin-2-one, 7-chloro-3-[(dimethylamino)methylene]-1,3-dihydro-1-methyl-5-phenyl-, (3E)- [ACD/Index Name]
(3E)-7-chloro-3-(dimethylaminomethylidene)-1-methyl-5-phenyl-1,4-benzodiazepin-2-one
(3E)-7-chloro-3-[(dimethylamino)methylidene]-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
51752-99-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 439.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.5±28.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 98.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 20.45
    ACD/KOC (pH 5.5): 171.34
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 138.28
    ACD/KOC (pH 7.4): 1158.47
    Polar Surface Area: 36 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 283.2±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-010  (Modified Grain method)
    Subcooled liquid VP: 7.82E-008 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):  87.49
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.284 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 :   4.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.090E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -9.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5363
   Biowin2 (Non-Linear Model)     :   0.1730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9546  (months      )
   Biowin4 (Primary Survey Model) :   3.1144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1777
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0664
 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):  1.04E-005 Pa (7.82E-008 mm Hg)
  Log Koa (Koawin est  ): 12.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.6815 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.447 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.333E+004
      Log Koc:  4.637 

 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 = 1.023 (BCF = 10.55)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.594E+008  hours   (1.081E+007 days)
    Half-Life from Model Lake :  2.83E+009  hours   (1.179E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.000432        2.84         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement