ChemSpider 2D Image | CHEMBRDG-BB 9071613 | C11H17NS

CHEMBRDG-BB 9071613

  • Molecular FormulaC11H17NS
  • Average mass195.324 Da
  • Monoisotopic mass195.108170 Da
  • ChemSpider ID14780892

More details:

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

[2-(PHENYLSULFANYL)ETHYL](PROPAN-2-YL)AMINE
2-Propanamine, N-[2-(phenylthio)ethyl]- [ACD/Index Name]
67747-26-6 [RN]
CHEMBRDG-BB 9071613
ISOPROPYL[2-(PHENYLSULFANYL)ETHYL]AMINE
N-[2-(Phenylsulfanyl)ethyl]-2-propanamin [German] [ACD/IUPAC Name]
N-[2-(Phenylsulfanyl)ethyl]-2-propanamine [ACD/IUPAC Name]
N-[2-(Phénylsulfanyl)éthyl]-2-propanamine [French] [ACD/IUPAC Name]
MFCD08691965 [MDL number]
N-(2-(Phenylthio)ethyl)propan-2-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 286.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±3.0 kJ/mol
    Flash Point: 127.0±22.6 °C
    Index of Refraction: 1.545
    Molar Refractivity: 61.5±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): -0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.76
    Polar Surface Area: 37 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 37.7±5.0 dyne/cm
    Molar Volume: 194.7±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00309  (Modified Grain method)
    Subcooled liquid VP: 0.00474 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):  1320
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  612.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.016E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -5.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9365
   Biowin2 (Non-Linear Model)     :   0.9587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8140  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2544
   Biowin6 (MITI Non-Linear Model):   0.1193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4814
 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):  0.632 Pa (0.00474 mm Hg)
  Log Koa (Koawin est  ): 8.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E-006 
       Octanol/air (Koa) model:  7.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000171 
       Mackay model           :  0.00038 
       Octanol/air (Koa) model:  0.00562 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.5921 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5228
      Log Koc:  3.718 

 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 = 1.601 (BCF = 39.92)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9860  hours   (410.8 days)
    Half-Life from Model Lake : 1.077E+005  hours   (4487 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.198           2.26         1000       
   Water     24.4            360          1000       
   Soil      75              720          1000       
   Sediment  0.4             3.24e+003    0          
     Persistence Time: 485 hr

    Click to predict properties on the Chemicalize site


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