ChemSpider 2D Image | N-[3-Methoxy-4-(2-thienylmethoxy)benzyl]cyclooctanamine | C21H29NO2S


  • Molecular FormulaC21H29NO2S
  • Average mass359.526 Da
  • Monoisotopic mass359.191895 Da
  • ChemSpider ID3910584

More details:

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

Cyclooctanamine, N-[[3-methoxy-4-(2-thienylmethoxy)phenyl]methyl]- [ACD/Index Name]
N-[3-Methoxy-4-(2-thienylmethoxy)benzyl]cyclooctanamin [German] [ACD/IUPAC Name]
N-[3-Methoxy-4-(2-thienylmethoxy)benzyl]cyclooctanamine [ACD/IUPAC Name]
N-[3-Méthoxy-4-(2-thiénylméthoxy)benzyl]cyclooctanamine [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 489.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.8±27.3 °C
Index of Refraction: 1.572
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 6.28
ACD/KOC (pH 5.5): 17.36
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 36.56
ACD/KOC (pH 7.4): 101.09
Polar Surface Area: 59 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 320.8±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-009  (Modified Grain method)
    Subcooled liquid VP: 3.27E-007 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):  0.4493
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.486E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -7.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9940
   Biowin2 (Non-Linear Model)     :   0.9710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1551
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0981
 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):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  8.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.3020 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.046E+004
      Log Koc:  4.956 

 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 = 3.889 (BCF = 7748)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.682E+006  hours   (7.009E+004 days)
    Half-Life from Model Lake : 1.835E+007  hours   (7.646E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00806         1.39         1000       
   Water     3.66            900          1000       
   Soil      45.4            1.8e+003     1000       
   Sediment  50.9            8.1e+003     0          
     Persistence Time: 2.99e+003 hr


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