ChemSpider 2D Image | 2,5-dimethoxy-4-cyclohexylthiophenethylamine | C16H25NO2S

2,5-dimethoxy-4-cyclohexylthiophenethylamine

  • Molecular FormulaC16H25NO2S
  • Average mass295.440 Da
  • Monoisotopic mass295.160614 Da
  • ChemSpider ID21375815

More details:






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

1187859-38-6 [RN]
2,5-dimethoxy-4-cyclohexylthiophenethylamine
2-[4-(Cyclohexylsulfanyl)-2,5-dimethoxyphenyl]ethanamin [German] [ACD/IUPAC Name]
2-[4-(Cyclohexylsulfanyl)-2,5-dimethoxyphenyl]ethanamine [ACD/IUPAC Name]
2-[4-(Cyclohexylsulfanyl)-2,5-diméthoxyphényl]éthanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, 4-(cyclohexylthio)-2,5-dimethoxy- [ACD/Index Name]
phenethylamine, 2,5-dimethoxy-4-cyclohexylthio-

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

AAY137748C [DBID]
UNII:AAY137748C [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 432.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.1±28.7 °C
Index of Refraction: 1.564
Molar Refractivity: 86.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.20
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 3.43
ACD/KOC (pH 7.4): 22.04
Polar Surface Area: 70 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 264.6±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  24.64
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4429 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.892E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -8.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0792
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3790
   Biowin6 (MITI Non-Linear Model):   0.1186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3630
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 12.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5537 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.586E+004
      Log Koc:  4.413 

 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 = 2.665 (BCF = 462.3)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.665E+006  hours   (2.777E+005 days)
    Half-Life from Model Lake :  7.27E+007  hours   (3.029E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.00112         1.22         1000       
   Water     10.4            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  5.82            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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