ChemSpider 2D Image | eudistomin C | C14H16BrN3O2S

eudistomin C

  • Molecular FormulaC14H16BrN3O2S
  • Average mass370.265 Da
  • Monoisotopic mass369.014648 Da
  • ChemSpider ID160734

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,13bS)-1-Amino-11-brom-1,2,7,8,13,13b-hexahydro[1,6,2]oxathiazepino[2',3':1,2]pyrido[3,4-b]indol-10-ol [German] [ACD/IUPAC Name]
(1S,13bS)-1-Amino-11-bromo-1,2,7,8,13,13b-hexahydro[1,6,2]oxathiazepino[2',3':1,2]pyrido[3,4-b]indol-10-ol [ACD/IUPAC Name]
(1S,13bS)-1-Amino-11-bromo-1,2,7,8,13,13b-hexahydro[1,6,2]oxathiazépino[2',3':1,2]pyrido[3,4-b]indol-10-ol [French] [ACD/IUPAC Name]
[1,6,2]Oxathiazepino[2',3':1,2]pyrido[3,4-b]indol-10-ol, 1-amino-11-bromo-1,2,7,8,13,13b-hexahydro-, (1S,13bS)- [ACD/Index Name]
88704-50-1 [RN]
eudistomin C
(-)-eudistomin C
(-)-eudistomine C
[1,6,2]OXATHIAZEPINO[2',3':1,2]PYRIDO[3,4-B]INDOL- 10-OL,1-AMINO-11-BROMO-1,2,7,8,13,13BHEXAHYDRO-,(1S,13BS)-
eudistomine C
  • Miscellaneous

    • Chemical Class:

      An organic heterotetracyclic compound that has formula C14H16BrN3O2S. It is a natural product isolated from the Caribbean tunicate Eudistoma olivaceum and exhibits potent anti-tumor and antiviral acti vities. ChEBI CHEBI:80955

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

Density: 1.8±0.1 g/cm3
Boiling Point: 566.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 296.2±32.9 °C
Index of Refraction: 1.807
Molar Refractivity: 88.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.86
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 69.79
Polar Surface Area: 100 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 94.4±5.0 dyne/cm
Molar Volume: 205.5±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  9280
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59503 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.817E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -18.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4968
   Biowin2 (Non-Linear Model)     :   0.0216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1908  (months      )
   Biowin4 (Primary Survey Model) :   3.1346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1626
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2243
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 19.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  6.53E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.8128 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.7E+004
      Log Koc:  4.568 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.811E+017  hours   (7.547E+015 days)
    Half-Life from Model Lake : 1.976E+018  hours   (8.233E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.81e-012       0.254        1000       
   Water     45              1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  0.0935          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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