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ChemSpider 2D Image | 3,3'-Diindolylmethane | C17H14N2

3,3'-Diindolylmethane

  • Molecular FormulaC17H14N2
  • Average mass246.307 Da
  • Monoisotopic mass246.115692 Da
  • ChemSpider ID2963

More details:






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

1968-05-4 [RN]
1H-Indole, 3,3'-methylenebis- [ACD/Index Name]
3,3'-Bisindolylmethane
3,3'-Diindolylmethane [Wiki]
3,3'-Methylenbis(1H-indol) [German] [ACD/IUPAC Name]
3,3'-Methylenebis(1H-indole) [ACD/IUPAC Name]
3,3'-Méthylènebis(1H-indole) [French] [ACD/IUPAC Name]
DIM
MFCD00195766 [MDL number]
04.05.1968
More...

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

SSZ9HQT61Z [DBID]
UNII:SSZ9HQT61Z [DBID]
Bio1_000125 [DBID]
Bio1_000614 [DBID]
Bio1_001103 [DBID]
Bio2_000010 [DBID]
Bio2_000490 [DBID]
BSPBio_001290 [DBID]
BSPBio_003589 [DBID]
CBDivE_010856 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 065339
      Xi Abblis Chemicals AB1008418
    • Drug Status:

      experimental Microsource [01505331]
    • Compound Source:

      synthetic Microsource [01505331]
    • Bio Activity:

      Apoptosis MedChem Express HY-15758
      Apoptosis inducer MedChem Express HY-15758
      Apoptosis; MedChem Express HY-15758
      DIM (3,3'-diindolylmethane), a small molecule compound, is a proposed cancer preventive agent. MedChem Express
      DIM (3,3'-diindolylmethane), a small molecule compound, is a proposed cancer preventive agent.; IC50 Value: 65 uM (SKOV-3 cell, 72h) [1]; Target: Apoptosis inducer; in vitro: DIM caused rapid activation of ataxia-telangiectasia mutated (ATM), a nuclear kinase that regulates responses to DNA damage (DDR) and oxidative stress. MedChem Express HY-15758
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2700 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: .32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 1968054; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Beuerle, T., MS and RI data. Personal communication., 2010.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 504.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 232.5±15.8 °C
Index of Refraction: 1.765
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2757.57
ACD/KOC (pH 5.5): 10100.06
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2757.57
ACD/KOC (pH 7.4): 10100.06
Polar Surface Area: 32 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 193.7±3.0 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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-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):  0.3555
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-011  atm-m3/mole
   Group Method:   1.31E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.187E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -9.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6850
   Biowin2 (Non-Linear Model)     :   0.5220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0058
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2400
 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  ): 13.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.317 
       Mackay model           :  0.507 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.266E+005
      Log Koc:  5.630 

 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 = 2.666 (BCF = 463.7)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.014E+007  hours   (2.923E+006 days)
    Half-Life from Model Lake : 7.652E+008  hours   (3.188E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.000146        1.28         1000       
   Water     10.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  5.76            8.1e+003     0          
     Persistence Time: 1.95e+003 hr




                    

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