ChemSpider 2D Image | 4-Amino-1,2-dithiolane-4-carboxylic acid | C4H7NO2S2

4-Amino-1,2-dithiolane-4-carboxylic acid

  • Molecular FormulaC4H7NO2S2
  • Average mass165.234 Da
  • Monoisotopic mass164.991821 Da
  • ChemSpider ID236703

More details:






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

1,2-Dithiolane-4-carboxylic acid, 4-amino- [ACD/Index Name]
4-Amino-1,2-dithiolan-4-carbonsäure [German] [ACD/IUPAC Name]
4-Amino-1,2-dithiolane-4-carboxylic acid [ACD/IUPAC Name]
Acide 4-amino-1,2-dithiolane-4-carboxylique [French] [ACD/IUPAC Name]
32418-97-6 [RN]
32658-60-9 [RN]
4-aminodithiolane-4-carboxylic acid

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

AIDS013650 [DBID]
AIDS-013650 [DBID]
NSC 109825 [DBID]
NSC 212561 [DBID]
NSC109825 [DBID]
NSC212561 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 356.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.1±6.0 kJ/mol
Flash Point: 169.6±27.9 °C
Index of Refraction: 1.673
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -2.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 76.8±3.0 dyne/cm
Molar Volume: 105.9±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) =  -2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 1.54E-005 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):  3.422e+004
       log Kow used: -2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.10  (KowWin est)
  Log Kaw used:  -9.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7115
   Biowin2 (Non-Linear Model)     :   0.6665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8848  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5421
   Biowin6 (MITI Non-Linear Model):   0.3724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6259
 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):  0.00205 Pa (1.54E-005 mm Hg)
  Log Koa (Koawin est  ): 7.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  4.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0501 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.000353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.9898 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.850 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.016
      Log Koc:  0.955 

 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: -2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.968E+007  hours   (2.904E+006 days)
    Half-Life from Model Lake : 7.602E+008  hours   (3.167E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000285        0.995        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

Click to predict properties on the Chemicalize site






Advertisement