ChemSpider 2D Image | ZAPA | C4H6N2O2S

ZAPA

  • Molecular FormulaC4H6N2O2S
  • Average mass146.168 Da
  • Monoisotopic mass146.014999 Da
  • ChemSpider ID5036966
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-3-(Carbamimidoylsulfanyl)acrylic acid [ACD/IUPAC Name]
(2Z)-3-(Carbamimidoylsulfanyl)acrylsäure [German] [ACD/IUPAC Name]
(2Z)-3-[(Aminoiminomethyl)thio]-2-propenoic acid
(2Z)-3-{[amino(imino)methyl]sulfanyl}-2-propenoic acid
2-Propenoic acid, 3-((aminoiminomethyl)thio)-, (Z)-
2-Propenoic acid, 3-[(aminoiminomethyl)thio]-, (2Z)- [ACD/Index Name]
92138-10-8 [RN]
Acide (2Z)-3-(carbamimidoylsulfanyl)acrylique [French] [ACD/IUPAC Name]
MFCD00211359
ZAPA
More...

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

NCGC00024484-01 [DBID]
Tocris-0180 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 314.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.1±6.0 kJ/mol
Flash Point: 143.9±28.4 °C
Index of Refraction: 1.607
Molar Refractivity: 34.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -2.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 66.8±7.0 dyne/cm
Molar Volume: 99.3±7.0 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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
    Subcooled liquid VP: 0.000662 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):  3.119e+005
       log Kow used: -0.24 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.598E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -11.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7507
   Biowin2 (Non-Linear Model)     :   0.8287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2408  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4708
   Biowin6 (MITI Non-Linear Model):   0.3770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8758
 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):  0.0883 Pa (0.000662 mm Hg)
  Log Koa (Koawin est  ): 11.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-005 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00123 
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9600 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  45.6200 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.988 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.813 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.749
      Log Koc:  0.942 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.226E+010  hours   (9.274E+008 days)
    Half-Life from Model Lake : 2.428E+011  hours   (1.012E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.48e-007       5.86         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr




                    

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