ChemSpider 2D Image | 1,2-Dithiolan-4-amine | C3H7NS2

1,2-Dithiolan-4-amine

  • Molecular FormulaC3H7NS2
  • Average mass121.224 Da
  • Monoisotopic mass121.001991 Da
  • ChemSpider ID378319

More details:

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

1,2-Dithiolan-4-amin [German] [ACD/IUPAC Name]
1,2-Dithiolan-4-amine [ACD/Index Name] [ACD/IUPAC Name]
1,2-Dithiolan-4-amine [French] [ACD/IUPAC Name]
[1,2]Dithiolan-4-ylamine
1,2-Ditholan-4-amine
4212-02-6 [RN]
4212-05-9 [RN]
MFCD11853040

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

NSC212562 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 201.1±29.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.7±3.0 kJ/mol
    Flash Point: 75.4±24.3 °C
    Index of Refraction: 1.626
    Molar Refractivity: 33.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.60
    ACD/LogD (pH 5.5): -0.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.68
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.29
    ACD/KOC (pH 7.4): 38.03
    Polar Surface Area: 77 Å2
    Polarizability: 13.4±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 95.2±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.395  (Modified Grain method)
    Subcooled liquid VP: 0.399 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):  2.517e+005
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.503E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -5.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8437
   Biowin2 (Non-Linear Model)     :   0.9166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9557  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4367
   Biowin6 (MITI Non-Linear Model):   0.2861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8128
 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):  53.2 Pa (0.399 mm Hg)
  Log Koa (Koawin est  ): 6.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-008 
       Octanol/air (Koa) model:  4.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-006 
       Mackay model           :  4.51E-006 
       Octanol/air (Koa) model:  3.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.9391 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.010 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.2
      Log Koc:  2.038 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8831  hours   (368 days)
    Half-Life from Model Lake : 9.644E+004  hours   (4018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.123           0.934        1000       
   Water     45.1            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 361 hr

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