ChemSpider 2D Image | N,N-Dimethyl-3-[(2-methylphenyl)sulfanyl]-3-phenyl-1-propanamine | C18H23NS

N,N-Dimethyl-3-[(2-methylphenyl)sulfanyl]-3-phenyl-1-propanamine

  • Molecular FormulaC18H23NS
  • Average mass285.447 Da
  • Monoisotopic mass285.155121 Da
  • ChemSpider ID10009474

More details:

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

Benzenepropanamine, N,N-dimethyl-γ-[(2-methylphenyl)thio]- [ACD/Index Name]
N,N-Dimethyl-3-[(2-methylphenyl)sulfanyl]-3-phenyl-1-propanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-3-[(2-methylphenyl)sulfanyl]-3-phenyl-1-propanamine [ACD/IUPAC Name]
N,N-Diméthyl-3-[(2-méthylphényl)sulfanyl]-3-phényl-1-propanamine [French] [ACD/IUPAC Name]
136436-88-9 [RN]
AGN-PC-00H4MK
AKOS005066222
MolPort-002-800-920
N,N-dimethyl-3-(2-methylphenyl)sulfanyl-3-phenylpropan-1-amine
N,N-dimethyl-N-{3-[(2-methylphenyl)sulfanyl]-3-phenylpropyl}amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/00605012 [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: 389.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.5±27.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 91.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 2.13
    ACD/KOC (pH 5.5): 8.26
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 28.84
    ACD/KOC (pH 7.4): 112.02
    Polar Surface Area: 29 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 43.8±5.0 dyne/cm
    Molar Volume: 269.2±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  8.759
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -6.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5892
   Biowin2 (Non-Linear Model)     :   0.2908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0843  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0166
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3253
 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):  0.00381 Pa (2.86E-005 mm Hg)
  Log Koa (Koawin est  ): 11.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000787 
       Octanol/air (Koa) model:  0.0449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0276 
       Mackay model           :  0.0592 
       Octanol/air (Koa) model:  0.782 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.4109 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0434 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.453E+005
      Log Koc:  5.390 

 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 = 3.122 (BCF = 1324)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.108E+004  hours   (3378 days)
    Half-Life from Model Lake : 8.847E+005  hours   (3.686E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.037           2.15         1000       
   Water     10.3            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  21.5            8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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