ChemSpider 2D Image | 2-[2,5-Dimethoxy-4-(pentylsulfanyl)phenyl]ethanamine | C15H25NO2S

2-[2,5-Dimethoxy-4-(pentylsulfanyl)phenyl]ethanamine

  • Molecular FormulaC15H25NO2S
  • Average mass283.430 Da
  • Monoisotopic mass283.160614 Da
  • ChemSpider ID1364151

More details:

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

2-[2,5-Dimethoxy-4-(pentylsulfanyl)phenyl]ethanamin [German] [ACD/IUPAC Name]
2-[2,5-Dimethoxy-4-(pentylsulfanyl)phenyl]ethanamine [ACD/IUPAC Name]
2-[2,5-Diméthoxy-4-(pentylsulfanyl)phényl]éthanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, 2,5-dimethoxy-4-(pentylthio)- [ACD/Index Name]
129658-09-9 [RN]
2-(2,5-dimethoxy-4-pentylsulfanylphenyl)ethanamine
AC1LW1F3
AGN-PC-0K8JD0
CHEMBL1617301
MolPort-002-801-651
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/30177049 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 403.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 198.1±28.7 °C
    Index of Refraction: 1.539
    Molar Refractivity: 83.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.88
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 4.62
    ACD/KOC (pH 7.4): 26.54
    Polar Surface Area: 70 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 42.8±5.0 dyne/cm
    Molar Volume: 266.6±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-006  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  52.69
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-010  atm-m3/mole
   Group Method:   1.69E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -7.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1934
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5017
   Biowin6 (MITI Non-Linear Model):   0.2740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6303
 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):  0.00356 Pa (2.67E-005 mm Hg)
  Log Koa (Koawin est  ): 12.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000843 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0295 
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.6983 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.372E+004
      Log Koc:  4.137 

 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 = 2.430 (BCF = 269.1)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.833E+004  hours   (2430 days)
    Half-Life from Model Lake : 6.364E+005  hours   (2.652E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.0388          1.33         1000       
   Water     15              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  4.08            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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