ChemSpider 2D Image | 4PH68L63R9 | C12H17N

4PH68L63R9

  • Molecular FormulaC12H17N
  • Average mass175.270 Da
  • Monoisotopic mass175.136093 Da
  • ChemSpider ID167142

More details:






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

1-(2,3-Dihydro-1H-inden-5-yl)-2-propanamin [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-inden-5-yl)-2-propanamine [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indén-5-yl)-2-propanamine [French] [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-inden-5-yl)propan-2-amine
13396-94-6 [RN]
1H-Indene-5-ethanamine, 2,3-dihydro-α-methyl- [ACD/Index Name]
4PH68L63R9
5-(2-aminopropyl)-2,3-dihydro-1H-indene
UNII:4PH68L63R9
1336383-68-6 [RN]
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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: 286.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 118.8±8.5 °C
Index of Refraction: 1.566
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.93
Polar Surface Area: 26 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 171.9±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0053  (Modified Grain method)
    Subcooled liquid VP: 0.0111 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):  890.2
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  779.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -3.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8179
   Biowin2 (Non-Linear Model)     :   0.8361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3009
   Biowin6 (MITI Non-Linear Model):   0.1578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2133
 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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 6.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  5.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  4.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.6326 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.212 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4051
      Log Koc:  3.608 

 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 = 1.845 (BCF = 69.92)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.92  hours   (1.663 days)
    Half-Life from Model Lake :      546.5  hours   (22.77 days)

 Removal In Wastewater Treatment:
    Total removal:              10.18  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.02  percent
    Total to Air:                1.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0758          0.672        1000       
   Water     24              360          1000       
   Soil      75.2            720          1000       
   Sediment  0.713           3.24e+003    0          
     Persistence Time: 451 hr




                    

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