ChemSpider 2D Image | OB4520000 | C10H9NO

OB4520000

  • Molecular FormulaC10H9NO
  • Average mass159.185 Da
  • Monoisotopic mass159.068420 Da
  • ChemSpider ID12275

More details:

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

1-(1H-Indol-3-yl)ethan-1-one
1-(1H-Indol-3-yl)ethanon [German] [ACD/IUPAC Name]
1-(1H-Indol-3-yl)ethanone [ACD/IUPAC Name]
1-(1H-Indol-3-yl)éthanone [French] [ACD/IUPAC Name]
211-875-5 [EINECS]
3-Acetylindole
3-Indolyl methyl ketone
703-80-0 [RN]
Ethanone, 1- (1H-indol-3-yl)-
Ethanone, 1-(1H-indol-3-yl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0HAT270V6U [DBID]
NSC 47180 [DBID]
NSC 58084 [DBID]
01220_FLUKA [DBID]
A16807_ALDRICH [DBID]
A9750_SIGMA [DBID]
AI3-51107 [DBID]
AI3-51299 [DBID]
AN-068/40177744 [DBID]
BRN 0122579 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 333.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 163.7±27.8 °C
Index of Refraction: 1.648
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.10
ACD/KOC (pH 5.5): 369.22
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.10
ACD/KOC (pH 7.4): 369.22
Polar Surface Area: 33 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 133.4±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) =  1.74
    Log Kow (Exper. database match) =  2.06
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-005  (Modified Grain method)
    MP  (exp database):  192.3 deg C
    Subcooled liquid VP: 0.00102 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):  1202
       log Kow used: 2.06 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-009  atm-m3/mole
   Group Method:   4.06E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.119E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (exp database)
  Log Kaw used:  -7.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6786
   Biowin2 (Non-Linear Model)     :   0.5733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8249  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3978
   Biowin6 (MITI Non-Linear Model):   0.3506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1125
 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):  0.136 Pa (0.00102 mm Hg)
  Log Koa (Koawin est  ): 9.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  0.000429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000796 
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.0331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.4870 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.9
      Log Koc:  2.453 

 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 = 0.046 (BCF = 1.112)
       log Kow used: 2.06 (expkow database)

 Volatilization from Water:
    Henry LC:  4.06E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.819E+005  hours   (7581 days)
    Half-Life from Model Lake : 1.985E+006  hours   (8.271E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.0563          1.83         1000       
   Water     24.6            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.0928          3.24e+003    0          
     Persistence Time: 601 hr

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