ChemSpider 2D Image | NM1926500 | C12H15N

NM1926500

  • Molecular FormulaC12H15N
  • Average mass173.254 Da
  • Monoisotopic mass173.120453 Da
  • ChemSpider ID8048

More details:






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

1,3,3-Trimethyl-2-methyleneindoline [ACD/IUPAC Name]
1,3,3-Triméthyl-2-méthylèneindoline [French] [ACD/IUPAC Name]
1,3,3-Trimethyl-2-methylenindolin [German] [ACD/IUPAC Name]
118-12-7 [RN]
1H-Indole, 2,3-dihydro-1,3,3-trimethyl-2-methylene- [ACD/Index Name]
204-235-1 [EINECS]
2-Methylene-1,3,3-trimethylindoline
Indoline, 1,3,3-trimethyl-2-methylene-
MFCD00005813 [MDL number]
NM1926500
More...

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

NSC 66176 [DBID]
92550_FLUKA [DBID]
BRN 0131162 [DBID]
CCRIS 4693 [DBID]
CCRIS 6608 [DBID]
M46209_ALDRICH [DBID]
NSC66176 [DBID]
ZINC01693226 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 248.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.565
Molar Refractivity: 55.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.93
ACD/KOC (pH 5.5): 1238.15
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 147.00
ACD/KOC (pH 7.4): 1238.74
Polar Surface Area: 3 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 171.6±5.0 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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0176  (Modified Grain method)
    BP  (exp database):  248 deg C
    Subcooled liquid VP: 0.0295 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):  28.41
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.412E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -2.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2759
   Biowin2 (Non-Linear Model)     :   0.0324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2260
   Biowin6 (MITI Non-Linear Model):   0.0894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3405
 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):  3.93 Pa (0.0295 mm Hg)
  Log Koa (Koawin est  ): 6.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-007 
       Octanol/air (Koa) model:  3.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-005 
       Mackay model           :  6.1E-005 
       Octanol/air (Koa) model:  2.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3350 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.712 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  651.9
      Log Koc:  2.814 

 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 = 2.293 (BCF = 196.5)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.000152 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.413  hours
    Half-Life from Model Lake :      180.3  hours   (7.514 days)

 Removal In Wastewater Treatment:
    Total removal:              29.84  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    24.32  percent
    Total to Air:                5.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.325           5.24         1000       
   Water     12.4            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  2.27            8.1e+003     0          
     Persistence Time: 988 hr




                    

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