ChemSpider 2D Image | N-(3-Phenylpropyl)-2-indanamine | C18H21N

N-(3-Phenylpropyl)-2-indanamine

  • Molecular FormulaC18H21N
  • Average mass251.366 Da
  • Monoisotopic mass251.167404 Da
  • ChemSpider ID13737524

More details:

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

1H-Inden-2-amine, 2,3-dihydro-N-(3-phenylpropyl)- [ACD/Index Name]
N-(3-Phenylpropyl)-2-indanamin [German] [ACD/IUPAC Name]
N-(3-Phenylpropyl)-2-indanamine [ACD/IUPAC Name]
N-(3-Phénylpropyl)-2-indanamine [French] [ACD/IUPAC Name]
Indan-2-yl-(3-phenyl-propyl)-amine

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

AM-80 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 399.4±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 206.6±23.1 °C
Index of Refraction: 1.596
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.53
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 5.00
ACD/KOC (pH 7.4): 23.49
Polar Surface Area: 12 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 237.7±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-006  (Modified Grain method)
    Subcooled liquid VP: 6.15E-005 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):  26.19
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.383E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -5.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0738
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4656  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0157
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0988
 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):  0.0082 Pa (6.15E-005 mm Hg)
  Log Koa (Koawin est  ): 9.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000366 
       Octanol/air (Koa) model:  0.00208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.013 
       Mackay model           :  0.0284 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9336 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.408E+005
      Log Koc:  5.382 

 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 = 2.867 (BCF = 736.2)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7548  hours   (314.5 days)
    Half-Life from Model Lake : 8.248E+004  hours   (3437 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0822          2.42         1000       
   Water     14              900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  14.1            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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