ChemSpider 2D Image | N,N-Dimethyl-2-indanamine | C11H15N

N,N-Dimethyl-2-indanamine

  • Molecular FormulaC11H15N
  • Average mass161.243 Da
  • Monoisotopic mass161.120453 Da
  • ChemSpider ID2284609

More details:






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

1H-Inden-2-amine, 2,3-dihydro-N,N-dimethyl- [ACD/Index Name]
N,N-dimethyl-2,3-dihydro-1H-inden-2-amine
N,N-Dimethyl-2-aminoindane
N,N-Dimethyl-2-indanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-indanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-indanamine [French] [ACD/IUPAC Name]
1H-inden-2-amine, 2,3-dihydro-N,N-dimethyl-, hydrochloride
1H-Inden-2-amine,2,3-dihydro-N,N-dimethyl-
2,3-dihydro-1H-inden-2-yl(dimethyl)amine
2,3-dihydro-1H-inden-2-yl(dimethyl)amine hydrochloride
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 240.7±29.0 °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: 90.7±21.2 °C
Index of Refraction: 1.559
Molar Refractivity: 51.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.23
Polar Surface Area: 3 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 37.7±5.0 dyne/cm
Molar Volume: 160.2±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0647  (Modified Grain method)
    Subcooled liquid VP: 0.0659 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):  9962
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1462 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.378E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -4.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5749
   Biowin2 (Non-Linear Model)     :   0.4134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4383  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1900  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0823
   Biowin6 (MITI Non-Linear Model):   0.0558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9838
 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):  8.79 Pa (0.0659 mm Hg)
  Log Koa (Koawin est  ): 6.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-007 
       Octanol/air (Koa) model:  4.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-005 
       Mackay model           :  2.73E-005 
       Octanol/air (Koa) model:  3.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.3722 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.98E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2086
      Log Koc:  3.319 

 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 = 0.958 (BCF = 9.086)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      392.6  hours   (16.36 days)
    Half-Life from Model Lake :       4389  hours   (182.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.163           2.75         1000       
   Water     28.4            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 830 hr




                    

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