ChemSpider 2D Image | N-(2-Phenylpropyl)cycloheptanamine | C16H25N

N-(2-Phenylpropyl)cycloheptanamine

  • Molecular FormulaC16H25N
  • Average mass231.376 Da
  • Monoisotopic mass231.198700 Da
  • ChemSpider ID11870689

More details:

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

Cycloheptanamine, N-(2-phenylpropyl)- [ACD/Index Name]
N-(2-Phenylpropyl)cycloheptanamin [German] [ACD/IUPAC Name]
N-(2-Phenylpropyl)cycloheptanamine [ACD/IUPAC Name]
N-(2-Phénylpropyl)cycloheptanamine [French] [ACD/IUPAC Name]
932005-70-4 [RN]
Cycloheptyl-(2-phenyl-propyl)-amine

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 338.5±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 160.8±14.7 °C
    Index of Refraction: 1.523
    Molar Refractivity: 74.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.40
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 1.02
    ACD/KOC (pH 7.4): 5.29
    Polar Surface Area: 12 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 36.1±5.0 dyne/cm
    Molar Volume: 244.4±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000231  (Modified Grain method)
    Subcooled liquid VP: 0.000607 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):  16.95
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.149E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -3.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9740
   Biowin2 (Non-Linear Model)     :   0.9612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2690
   Biowin6 (MITI Non-Linear Model):   0.1374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0612
 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):  0.0809 Pa (0.000607 mm Hg)
  Log Koa (Koawin est  ): 8.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-005 
       Octanol/air (Koa) model:  0.0001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00134 
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.00797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6375 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.326E+004
      Log Koc:  4.123 

 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 = 3.136 (BCF = 1368)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      157.5  hours   (6.563 days)
    Half-Life from Model Lake :       1846  hours   (76.92 days)

 Removal In Wastewater Treatment:
    Total removal:              77.08  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.35  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0757          2.2          1000       
   Water     11.7            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  25.7            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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