ChemSpider 2D Image | N,N-Dipropyl-2-indanamine | C15H23N

N,N-Dipropyl-2-indanamine

  • Molecular FormulaC15H23N
  • Average mass217.350 Da
  • Monoisotopic mass217.183044 Da
  • ChemSpider ID115377

More details:






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

1H-Inden-2-amine, 2,3-dihydro-N,N-dipropyl- [ACD/Index Name]
N,N-Dipropyl-2-indanamin [German] [ACD/IUPAC Name]
N,N-Dipropyl-2-indanamine [ACD/IUPAC Name]
N,N-Dipropyl-2-indanamine [French] [ACD/IUPAC Name]
N,N-Dipropylindan-2-amine
2-di-n-propylaminoindan
71096-41-8 [RN]
Jpc 60-36
Jpc-60-36

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

Density: 1.0±0.1 g/cm3
Boiling Point: 311.2±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 129.3±21.7 °C
Index of Refraction: 1.534
Molar Refractivity: 70.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 5.04
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 5.24
ACD/KOC (pH 7.4): 23.50
Polar Surface Area: 3 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 37.1±5.0 dyne/cm
Molar Volume: 225.8±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000834  (Modified Grain method)
    Subcooled liquid VP: 0.00211 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):  110.1
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.166E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -3.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5481
   Biowin2 (Non-Linear Model)     :   0.2411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1091  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1131
   Biowin6 (MITI Non-Linear Model):   0.0612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8798
 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):  0.281 Pa (0.00211 mm Hg)
  Log Koa (Koawin est  ): 7.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  1.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000385 
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.8428 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.65E+004
      Log Koc:  4.423 

 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 = 2.471 (BCF = 295.8)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      147.3  hours   (6.138 days)
    Half-Life from Model Lake :       1731  hours   (72.11 days)

 Removal In Wastewater Treatment:
    Total removal:              36.00  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.42  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0976          2.24         1000       
   Water     16.4            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  5.12            8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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