ChemSpider 2D Image | Indirubin-3'-monoxime | C16H11N3O2

Indirubin-3'-monoxime

  • Molecular FormulaC16H11N3O2
  • Average mass277.277 Da
  • Monoisotopic mass277.085114 Da
  • ChemSpider ID4484071

More details:

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

2H-Indol-2-one, 3-[3-(hydroxyamino)-1H-indol-2-yl]- [ACD/Index Name]
3-(Hydroxyamino)-1H,2'H-2,3'-biindol-2'-on [German] [ACD/IUPAC Name]
3-(Hydroxyamino)-1H,2'H-2,3'-biindol-2'-one [ACD/IUPAC Name]
3-(Hydroxyamino)-1H,2'H-2,3'-biindol-2'-one [French] [ACD/IUPAC Name]
Indirubin-3'-monoxime
(Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME
160807-49-8 [RN]
3-(hydroxyamino)-1H,2'H-[2,3'-biindol]-2'-one
3-?[1,?3-?DIHYDRO-?3-?(HYDROXYIMINO)-?2H-?INDOL-?2-?YLIDENE]-?1,?3-?DIHYDRO-?2H-?INDOL-?2-?ONE
3-[3-(hydroxyamino)-1H-indol-2-yl]-2H-indol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bio2_000394 [DBID]
Bio2_000874 [DBID]
EU-0100619 [DBID]
I0404_SIGMA [DBID]
KBio2_000448 [DBID]
KBio2_003016 [DBID]
KBio2_005584 [DBID]
KBio3_000835 [DBID]
KBio3_000836 [DBID]
KBioGR_000448 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 645.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.2±34.3 °C
Index of Refraction: 1.772
Molar Refractivity: 77.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.87
ACD/KOC (pH 5.5): 91.74
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.84
ACD/KOC (pH 7.4): 90.90
Polar Surface Area: 77 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 184.8±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-013  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  73.58
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.089 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -15.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6155
   Biowin2 (Non-Linear Model)     :   0.2832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0552
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1603
 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):  4.39E-009 Pa (3.29E-011 mm Hg)
  Log Koa (Koawin est  ): 18.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  684 
       Octanol/air (Koa) model:  4.06E+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 = 325.2900 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.675 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 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    :  1.247E+006
      Log Koc:  6.096 

 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 = 1.422 (BCF = 26.43)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+014  hours   (4.779E+012 days)
    Half-Life from Model Lake : 1.251E+015  hours   (5.214E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       2.68e-006       0.615        1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

Click to predict properties on the Chemicalize site


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