ChemSpider 2D Image | batzelline A | C12H11ClN2O2S

batzelline A

  • Molecular FormulaC12H11ClN2O2S
  • Average mass282.746 Da
  • Monoisotopic mass282.022980 Da
  • ChemSpider ID156785

More details:

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

6-Chlor-1-methyl-2-(methylsulfanyl)-1,3,4,5-tetrahydropyrrolo[4,3,2-de]chinolin-7,8-dion [German] [ACD/IUPAC Name]
6-Chloro-1-méthyl-2-(méthylsulfanyl)-1,3,4,5-tétrahydropyrrolo[4,3,2-de]quinoléine-7,8-dione [French] [ACD/IUPAC Name]
6-Chloro-1-methyl-2-(methylsulfanyl)-1,3,4,5-tetrahydropyrrolo[4,3,2-de]quinoline-7,8-dione [ACD/IUPAC Name]
batzelline A
Pyrrolo[4,3,2-de]quinoline-7,8-dione, 6-chloro-1,3,4,5-tetrahydro-1-methyl-2-(methylthio)- [ACD/Index Name]
123064-89-1 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486304/
PYRROLO[4,3,2-DE]QUINOLINE-7,8-DIONE,6-CHLORO-1,3,4,5-TETRAHYDRO-1-METHYL-2-(METHYLTHIO)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 495.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.4±28.7 °C
Index of Refraction: 1.760
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.30
ACD/KOC (pH 5.5): 171.73
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.30
ACD/KOC (pH 7.4): 171.73
Polar Surface Area: 76 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 172.4±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-008  (Modified Grain method)
    Subcooled liquid VP: 1.75E-006 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):  3911
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1722.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.176E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -13.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7100
   Biowin2 (Non-Linear Model)     :   0.2365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1298
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5978
 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):  0.000233 Pa (1.75E-006 mm Hg)
  Log Koa (Koawin est  ): 15.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  630 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.317 
       Mackay model           :  0.507 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.8806 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.418 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.412 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  342.2
      Log Koc:  2.534 

 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 = 0.747 (BCF = 5.584)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+012  hours   (5.666E+010 days)
    Half-Life from Model Lake : 1.483E+013  hours   (6.181E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.17e-008       0.905        1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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