Found 1 result

Search term: RTJNHLXWVAXRBH (Found by InChIKey (skeleton match))

ChemSpider 2D Image | CHEMBRDG-BB 6610361 | C15H21N


  • Molecular FormulaC15H21N
  • Average mass215.334 Da
  • Monoisotopic mass215.167404 Da
  • ChemSpider ID1403221

More details:

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

118647-00-0 [RN]
Benzenemethanamine, N-[2-(1-cyclohexen-1-yl)ethyl]- [ACD/Index Name]
N-Benzyl-2-(1-cyclohexen-1-yl)ethanamin [German] [ACD/IUPAC Name]
N-Benzyl-2-(1-cyclohexen-1-yl)ethanamine [ACD/IUPAC Name]
N-Benzyl-2-(1-cyclohexén-1-yl)éthanamine [French] [ACD/IUPAC Name]
MFCD03210652 [MDL number]

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

AN-329/15537069 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 326.2±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 149.8±14.2 °C
    Index of Refraction: 1.539
    Molar Refractivity: 69.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 1.08
    ACD/KOC (pH 5.5): 4.89
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 4.49
    ACD/KOC (pH 7.4): 20.37
    Polar Surface Area: 12 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 221.3±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) =  4.70
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  319.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  81.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000196  (Modified Grain method)
        Subcooled liquid VP: 0.000678 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):  35.83
           log Kow used: 4.70 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  68.418 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.47E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.550E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.70  (KowWin est)
      Log Kaw used:  -3.738  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.438
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9269
       Biowin2 (Non-Linear Model)     :   0.9458
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7697  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5852  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2741
       Biowin6 (MITI Non-Linear Model):   0.1590
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2455
     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):  0.0904 Pa (0.000678 mm Hg)
      Log Koa (Koawin est  ): 8.438
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.32E-005 
           Octanol/air (Koa) model:  6.73E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0012 
           Mackay model           :  0.00265 
           Octanol/air (Koa) model:  0.00535 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 180.3878 E-12 cm3/molecule-sec
          Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.712 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
          Half-Life =     0.027 Days (at 7E11 mol/cm3)
          Half-Life =     38.378 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.00192 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.999E+004
          Log Koc:  4.602 
     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 = 2.920 (BCF = 832.4)
           log Kow used: 4.70 (estimated)
     Volatilization from Water:
        Henry LC:  4.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      193.7  hours   (8.071 days)
        Half-Life from Model Lake :       2236  hours   (93.17 days)
     Removal In Wastewater Treatment:
        Total removal:              66.02  percent
        Total biodegradation:        0.59  percent
        Total sludge adsorption:    65.35  percent
        Total to Air:                0.08  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0413          0.441        1000       
       Water     20.7            360          1000       
       Soil      66.9            720          1000       
       Sediment  12.3            3.24e+003    0          
         Persistence Time: 518 hr

    Click to predict properties on the Chemicalize site