ChemSpider 2D Image | 1-Amino-2-methyl-2-propanethiol | C4H11NS

1-Amino-2-methyl-2-propanethiol

  • Molecular FormulaC4H11NS
  • Average mass105.202 Da
  • Monoisotopic mass105.061218 Da
  • ChemSpider ID133503

More details:






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

1-Amino-2-methyl-2-propanethiol [ACD/IUPAC Name]
1-Amino-2-méthyl-2-propanethiol [French] [ACD/IUPAC Name]
1-Amino-2-methyl-2-propanthiol [German] [ACD/IUPAC Name]
1-Amino-2-methylpropane-2-thiol
2-Propanethiol, 1-amino-2-methyl- [ACD/Index Name]
1-amino-2,2-dimethyl-2-mercaptoethane
7684-18-6 [RN]
MFCD13193749

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

NSC254029 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 146.2±23.0 °C at 760 mmHg
Vapour Pressure: 4.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 42.2±22.6 °C
Index of Refraction: 1.481
Molar Refractivity: 32.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -2.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.72
Polar Surface Area: 65 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 112.3±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.092e+005
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.238e+005 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 :   6.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.229E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -4.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6674
   Biowin2 (Non-Linear Model)     :   0.7113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5503
   Biowin6 (MITI Non-Linear Model):   0.5179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5460
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  608 Pa (4.56 mm Hg)
  Log Koa (Koawin est  ): 5.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E-009 
       Octanol/air (Koa) model:  4.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.78E-007 
       Mackay model           :  3.95E-007 
       Octanol/air (Koa) model:  3.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5186 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.86E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.59
      Log Koc:  1.861 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      955.8  hours   (39.82 days)
    Half-Life from Model Lake : 1.051E+004  hours   (438 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.547           3.98         1000       
   Water     45.9            360          1000       
   Soil      53.5            720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 349 hr




                    

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