ChemSpider 2D Image | MFCD01728464 | C8H15NS

MFCD01728464

  • Molecular FormulaC8H15NS
  • Average mass157.276 Da
  • Monoisotopic mass157.092514 Da
  • ChemSpider ID72209

More details:

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

2-(Diallylamino)ethanethiol [ACD/IUPAC Name]
2-(Diallylamino)éthanethiol [French] [ACD/IUPAC Name]
2-(Diallylamino)ethanthiol [German] [ACD/IUPAC Name]
Ethanethiol, 2-(di-2-propen-1-ylamino)- [ACD/Index Name]
MFCD01728464
2-(diprop-2-enylamino)ethane-1-thiol
2-[BIS(PROP-2-EN-1-YL)AMINO]ETHANE-1-THIOL
2-[bis(prop-2-enyl)amino]ethanethiol
4-04-00-01605 [Beilstein]
5842-11-5 [RN]
More...

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

BRN 1750417 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 198.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.5±3.0 kJ/mol
    Flash Point: 73.8±24.0 °C
    Index of Refraction: 1.495
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 1.34
    ACD/KOC (pH 5.5): 16.15
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 29.41
    ACD/KOC (pH 7.4): 355.69
    Polar Surface Area: 42 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 31.0±3.0 dyne/cm
    Molar Volume: 172.1±3.0 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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.204  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.016e+004
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1541.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.155E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -3.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4674
   Biowin2 (Non-Linear Model)     :   0.1904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3942
   Biowin6 (MITI Non-Linear Model):   0.2758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5760
 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):  25.1 Pa (0.188 mm Hg)
  Log Koa (Koawin est  ): 6.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-007 
       Octanol/air (Koa) model:  2.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.32E-006 
       Mackay model           :  9.57E-006 
       Octanol/air (Koa) model:  2.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.1172 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.682 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 6.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  672.4
      Log Koc:  2.828 

 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 = 0.967 (BCF = 9.269)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      248.5  hours   (10.35 days)
    Half-Life from Model Lake :       2816  hours   (117.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0752          1.22         1000       
   Water     28.1            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 828 hr

    Click to predict properties on the Chemicalize site


    Advertisement