ChemSpider 2D Image | Discorhabdin U | C20H16BrN3O2S

Discorhabdin U

  • Molecular FormulaC20H16BrN3O2S
  • Average mass442.329 Da
  • Monoisotopic mass441.014648 Da
  • ChemSpider ID10479923

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-5-Bromo-5'-methyl-2-(methylsulfanyl)-2',3',5',7'-tetrahydro-4H,6'H-spiro[cyclohexa-2,5-diene-1,10'-pyrrolo[4,3,2-de][1,7]phenanthroline]-4,6'-dione [ACD/IUPAC Name]
Discorhabdin U
Spiro[cyclohexa-2,5-diene-1,10'(6'H)-pyrrolo[4,3,2-de][1,7]phenanthroline]-4,6'-dione, 5-bromo-2',3',5',7'-tetrahydro-5'-methyl-2-(methylthio)-, (1S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL460973/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 687.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 369.6±31.5 °C
Index of Refraction: 1.793
Molar Refractivity: 109.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.48
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.86
Polar Surface Area: 89 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 64.9±7.0 dyne/cm
Molar Volume: 257.3±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-012  (Modified Grain method)
    Subcooled liquid VP: 5.22E-010 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):  0.9213
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6222 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 :   5.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -14.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5290
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9431  (months      )
   Biowin4 (Primary Survey Model) :   3.0218  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1728
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5360
 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-008 Pa (5.22E-010 mm Hg)
  Log Koa (Koawin est  ): 18.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.1 
       Octanol/air (Koa) model:  7.74E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 363.4573 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.188 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.549500 E-17 cm3/molecule-sec
      Half-Life =     2.086 Days (at 7E11 mol/cm3)
      Half-Life =     50.053 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.008E+004
      Log Koc:  4.779 

 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 = 1.397 (BCF = 24.93)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.463E+013  hours   (1.026E+012 days)
    Half-Life from Model Lake : 2.687E+014  hours   (1.119E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       6.56e-007       0.696        1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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