ChemSpider 2D Image | (3S)-7-Chloro-1-methyl-3-(2-naphthylmethyl)-5-(4-oxo-2,5-cyclohexadien-1-ylidene)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one | C27H21ClN2O2

(3S)-7-Chloro-1-methyl-3-(2-naphthylmethyl)-5-(4-oxo-2,5-cyclohexadien-1-ylidene)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

  • Molecular FormulaC27H21ClN2O2
  • Average mass440.921 Da
  • Monoisotopic mass440.129150 Da
  • ChemSpider ID8869772

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-7-Chlor-1-methyl-3-(2-naphthylmethyl)-5-(4-oxo-2,5-cyclohexadien-1-yliden)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
(3S)-7-Chloro-1-methyl-3-(2-naphthylmethyl)-5-(4-oxo-2,5-cyclohexadien-1-ylidene)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
(3S)-7-Chloro-1-méthyl-3-(2-naphtylméthyl)-5-(4-oxo-2,5-cyclohexadién-1-ylidène)-1,3,4,5-tétrahydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3,4,5-tetrahydro-1-methyl-3-(2-naphthalenylmethyl)-5-(4-oxo-2,5-cyclohexadien-1-ylidene)-, (3S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 737.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 399.8±32.9 °C
Index of Refraction: 1.682
Molar Refractivity: 126.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1763.62
ACD/KOC (pH 5.5): 7334.54
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1763.63
ACD/KOC (pH 7.4): 7334.59
Polar Surface Area: 49 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 334.4±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.07E-011 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):  0.2004
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.559E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -13.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8517
   Biowin2 (Non-Linear Model)     :   0.2350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9245  (months      )
   Biowin4 (Primary Survey Model) :   3.2689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2629
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3056
 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):  1.43E-009 Pa (1.07E-011 mm Hg)
  Log Koa (Koawin est  ): 18.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+003 
       Octanol/air (Koa) model:  7.57E+005 
   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 = 256.4273 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.275830 E-17 cm3/molecule-sec
      Half-Life =     0.898 Days (at 7E11 mol/cm3)
      Half-Life =     21.558 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    :  1.223E+006
      Log Koc:  6.088 

 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 = 2.842 (BCF = 695.1)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.891E+012  hours   (1.621E+011 days)
    Half-Life from Model Lake : 4.244E+013  hours   (1.768E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000218        0.957        1000       
   Water     7.48            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  9.3             1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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