ChemSpider 2D Image | Cysteinamide | C3H8N2OS

Cysteinamide

  • Molecular FormulaC3H8N2OS
  • Average mass120.173 Da
  • Monoisotopic mass120.035736 Da
  • ChemSpider ID371911

More details:

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

2-Amino-3-mercaptopropanamide
758-90-7 [RN]
Cysteinamid [German] [ACD/IUPAC Name]
Cysteinamide [ACD/IUPAC Name]
Cystéinamide [French] [ACD/IUPAC Name]
Propanamide, 2-amino-3-mercapto- [ACD/Index Name]
1085697-13-7 [RN]
2-amino-3-sulfanylpropanamide
2-AMINO-3-SULFANYL-PROPANAMIDE
74401-72-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

055X467671 [DBID]
NSC121351 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 332.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 154.6±26.5 °C
Index of Refraction: 1.550
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.76
Polar Surface Area: 108 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 97.0±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) =  -1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000601  (Modified Grain method)
    Subcooled liquid VP: 0.00262 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):  1.947e+005
       log Kow used: -1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.881E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.87  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0543
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9038  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9231  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5133
   Biowin6 (MITI Non-Linear Model):   0.4969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3056
 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):  0.349 Pa (0.00262 mm Hg)
  Log Koa (Koawin est  ): 8.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-006 
       Octanol/air (Koa) model:  7.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00031 
       Mackay model           :  0.000687 
       Octanol/air (Koa) model:  0.00596 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5560 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.96
      Log Koc:  1.379 

 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: -1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.943E+008  hours   (2.476E+007 days)
    Half-Life from Model Lake : 6.483E+009  hours   (2.701E+008 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       2.55e-005       2.55         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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