ChemSpider 2D Image | Indole-3-carbidol | C9H9NO

Indole-3-carbidol

  • Molecular FormulaC9H9NO
  • Average mass147.174 Da
  • Monoisotopic mass147.068420 Da
  • ChemSpider ID3581

More details:






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

1H-Indol-3-ylmethanol [ACD/IUPAC Name]
1H-Indol-3-ylmethanol [German] [ACD/IUPAC Name]
1H-Indol-3-ylméthanol [French] [ACD/IUPAC Name]
1H-Indole-3-methanol [ACD/Index Name]
1H-Indole-3-methanol (9CI)
700-06-1 [RN]
Indole-3-carbidol [Wiki]
Indole-3-carbinol
indole-3-methanol
(1H-Indol-3-yl)methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-60090 [DBID]
BRN 0121323 [DBID]
CCRIS 3261 [DBID]
CHEBI:24814 [DBID]
I7256_SIGMA [DBID]
KBio3_002949 [DBID]
MFCD00005632 [DBID]
NCGC00090701-01 [DBID]
NSC 525801 [DBID]
NSC525801 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 360.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 171.9±20.9 °C
Index of Refraction: 1.705
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.74
ACD/KOC (pH 5.5): 136.38
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.74
ACD/KOC (pH 7.4): 136.38
Polar Surface Area: 36 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 115.7±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-006  (Modified Grain method)
    MP  (exp database):  96-99 deg C
    Subcooled liquid VP: 3.08E-005 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):  8339
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-011  atm-m3/mole
   Group Method:   1.73E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -8.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8362
   Biowin2 (Non-Linear Model)     :   0.8846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0339  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4208
   Biowin6 (MITI Non-Linear Model):   0.4396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4844
 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):  0.00411 Pa (3.08E-005 mm Hg)
  Log Koa (Koawin est  ): 9.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.00232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0257 
       Mackay model           :  0.0552 
       Octanol/air (Koa) model:  0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4090 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.26
      Log Koc:  1.983 

 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 = -0.474 (BCF = 0.3355)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.106E+007  hours   (1.711E+006 days)
    Half-Life from Model Lake : 4.479E+008  hours   (1.866E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000392        1.26         1000       
   Water     33.3            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 618 hr




                    

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