ChemSpider 2D Image | (3R,3'R)-3,3'-Dihydroxy-1,1',3,3'-tetrahydro-2H,2'H-3,3'-biindole-2,2'-dione | C16H12N2O4

(3R,3'R)-3,3'-Dihydroxy-1,1',3,3'-tetrahydro-2H,2'H-3,3'-biindole-2,2'-dione

  • Molecular FormulaC16H12N2O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5308794

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,3'R)-3,3'-Dihydroxy-1,1',3,3'-tetrahydro-2H,2'H-3,3'-biindol-2,2'-dion [German] [ACD/IUPAC Name]
(3R,3'R)-3,3'-Dihydroxy-1,1',3,3'-tetrahydro-2H,2'H-3,3'-biindole-2,2'-dione [ACD/IUPAC Name]
(3R,3'R)-3,3'-Dihydroxy-1,1',3,3'-tétrahydro-2H,2'H-3,3'-biindole-2,2'-dione [French] [ACD/IUPAC Name]
[3,3'-Bi-1H-indole]-2,2'(3H,3'H)-dione, 3,3'-dihydroxy-, (3R,3'R)- [ACD/Index Name]
(3R)-3-hydroxy-3-[(3S)-3-hydroxy-2-keto-indolin-3-yl]oxindole
(3R)-3-hydroxy-3-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]-1H-indol-2-one
(3R)-3-hydroxy-3-[(3S)-3-hydroxy-2-oxo-3-indolinyl]-2-indolinone
(3R)-3-hydroxy-3-[(3S)-3-hydroxy-2-oxo-indolin-3-yl]indolin-2-one
464-73-3 [RN]
Isatide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00174714 [DBID]
ZINC00174716 [DBID]
ZINC03151208 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-016  (Modified Grain method)
    Subcooled liquid VP: 1.05E-013 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):  455.8
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15511 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.976E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -9.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.6765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0118  (months      )
   Biowin4 (Primary Survey Model) :   3.5243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2849
   Biowin6 (MITI Non-Linear Model):   0.0761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7316
 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):  1.4E-011 Pa (1.05E-013 mm Hg)
  Log Koa (Koawin est  ): 11.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+005 
       Octanol/air (Koa) model:  0.0845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0713 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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 = 0.609 (BCF = 4.066)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.831E+008  hours   (1.18E+007 days)
    Half-Life from Model Lake : 3.088E+009  hours   (1.287E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.245           8.54         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.12e+003 hr

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