ChemSpider 2D Image | MFCD03093636 | C9H11N

MFCD03093636

  • Molecular FormulaC9H11N
  • Average mass133.190 Da
  • Monoisotopic mass133.089142 Da
  • ChemSpider ID10703363

More details:






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

1H-Indole, 2,3-dihydro-5-methyl- [ACD/Index Name]
5-Methylindolin [German] [ACD/IUPAC Name]
5-Methylindoline [ACD/IUPAC Name]
5-Méthylindoline [French] [ACD/IUPAC Name]
65826-95-1 [RN]
MFCD03093636
(S)-tert-butyl 3-(cyanomethyl)pyrrolidine-1-carboxylate
[65826-95-1] [RN]
1H-Indole,2,3-dihydro-5-methyl-
2,3-Dihydro-5-methylindole
More...

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

CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 240.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 104.1±18.6 °C
Index of Refraction: 1.555
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 10.51
ACD/KOC (pH 5.5): 134.47
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.87
ACD/KOC (pH 7.4): 420.62
Polar Surface Area: 12 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 130.8±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0449  (Modified Grain method)
    Subcooled liquid VP: 0.0703 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):  531.8
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1091.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -4.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5597
   Biowin2 (Non-Linear Model)     :   0.5901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1883
   Biowin6 (MITI Non-Linear Model):   0.1460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3416
 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):  9.37 Pa (0.0703 mm Hg)
  Log Koa (Koawin est  ): 6.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E-007 
       Octanol/air (Koa) model:  1.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-005 
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  8.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4179 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.86E-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 = 1.306 (BCF = 20.24)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      302.8  hours   (12.62 days)
    Half-Life from Model Lake :       3400  hours   (141.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.57  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.179           3.6          1000       
   Water     22.2            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.223           8.1e+003     0          
     Persistence Time: 948 hr




                    

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