ChemSpider 2D Image | NM1926350 | C9H11N

NM1926350

  • Molecular FormulaC9H11N
  • Average mass133.190 Da
  • Monoisotopic mass133.089142 Da
  • ChemSpider ID21793

More details:

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

1H-Indole, 2,3-dihydro-2-methyl- [ACD/Index Name]
2,3-Dihydro-2-methylindole
229-971-0 [EINECS]
2-methyl-2,3-dihydro-1H-indole
2-Methyl-2,3-dihydroindole
2-Methylindolin [German] [ACD/IUPAC Name]
2-Methylindoline [ACD/IUPAC Name]
2-Méthylindoline [French] [ACD/IUPAC Name]
6872-06-6 [RN]
NM1926350
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5GAL2SM4VV [DBID]
MFCD00005706 [DBID]
NSC 65598 [DBID]
UNII:5GAL2SM4VV [DBID]
06.06.6872 [DBID]
BRN 0081505 [DBID]
CCRIS 4693 [DBID]
M51601_ALDRICH [DBID]
NCIOpen2_000227 [DBID]
NSC65598 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 232.6±10.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.9±3.0 kJ/mol
    Flash Point: 93.3±0.0 °C
    Index of Refraction: 1.535
    Molar Refractivity: 41.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 19.87
    ACD/KOC (pH 5.5): 259.93
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.06
    ACD/KOC (pH 7.4): 406.33
    Polar Surface Area: 12 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 134.5±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0694  (Modified Grain method)
    Subcooled liquid VP: 0.0923 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):  686.3
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1108.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -3.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5051
   Biowin2 (Non-Linear Model)     :   0.4471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1482
   Biowin6 (MITI Non-Linear Model):   0.0911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0146
 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):  12.3 Pa (0.0923 mm Hg)
  Log Koa (Koawin est  ): 6.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-007 
       Octanol/air (Koa) model:  6.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.8E-006 
       Mackay model           :  1.95E-005 
       Octanol/air (Koa) model:  5.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0761 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.6
      Log Koc:  2.307 

 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 = 1.206 (BCF = 16.08)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      251.4  hours   (10.48 days)
    Half-Life from Model Lake :       2840  hours   (118.3 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.199           3.83         1000       
   Water     23.5            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.186           8.1e+003     0          
     Persistence Time: 917 hr

    Click to predict properties on the Chemicalize site


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