ChemSpider 2D Image | 3-Aminothioanisole | C7H9NS

3-Aminothioanisole

  • Molecular FormulaC7H9NS
  • Average mass139.218 Da
  • Monoisotopic mass139.045563 Da
  • ChemSpider ID14927

More details:

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

1783-81-9 [RN]
217-232-5 [EINECS]
3-(Methylmercapto)aniline [ACD/IUPAC Name]
3-(Methylsulfanyl)anilin [German] [ACD/IUPAC Name]
3-(Methylsulfanyl)aniline [ACD/IUPAC Name]
3-(Méthylsulfanyl)aniline [French] [ACD/IUPAC Name]
3-(Methylthio)aniline [ACD/IUPAC Name]
3-(Methylthio)benzenamine
3-Aminothioanisole [ACD/IUPAC Name]
Benzenamine, 3- (methylthio)- [ACD/Index Name]
More...

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

MFCD00007793 [DBID]
144886_ALDRICH [DBID]
2078599 [Beilstein] [DBID]
BRN 2078599 [DBID]
NSC 66274 [DBID]
NSC66274 [DBID]
ZINC00388267 [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: 292.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 113.9±22.6 °C
Index of Refraction: 1.612
Molar Refractivity: 43.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.88
ACD/KOC (pH 5.5): 177.85
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.16
ACD/KOC (pH 7.4): 182.89
Polar Surface Area: 51 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 123.7±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) =  1.68
    Log Kow (Exper. database match) =  1.45
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0124  (Modified Grain method)
    BP  (exp database):  163-165 @ 16 mm Hg deg C
    Subcooled liquid VP: 0.0186 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):  4874
       log Kow used: 1.45 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3156.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-008  atm-m3/mole
   Group Method:   1.04E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.660E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (exp database)
  Log Kaw used:  -5.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4475
   Biowin2 (Non-Linear Model)     :   0.2942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1736
   Biowin6 (MITI Non-Linear Model):   0.0980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0970
 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):  2.48 Pa (0.0186 mm Hg)
  Log Koa (Koawin est  ): 7.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  3.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-005 
       Mackay model           :  9.68E-005 
       Octanol/air (Koa) model:  0.000244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0608 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.147 

 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 = 0.417 (BCF = 2.609)
       log Kow used: 1.45 (expkow database)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6644  hours   (276.8 days)
    Half-Life from Model Lake : 7.258E+004  hours   (3024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           1.28         1000       
   Water     38.5            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 389 hr

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