ChemSpider 2D Image | 2-(MERCAPTOMETHYL)-3-(GUANIDINOETHYLTHIO)PROPIONIC ACID | C7H15N3O2S2

2-(MERCAPTOMETHYL)-3-(GUANIDINOETHYLTHIO)PROPIONIC ACID

  • Molecular FormulaC7H15N3O2S2
  • Average mass237.343 Da
  • Monoisotopic mass237.060562 Da
  • ChemSpider ID110295

More details:

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

2-(MERCAPTOMETHYL)-3-(GUANIDINOETHYLTHIO)PROPIONIC ACID
3-({2-[(Diaminomethylen)amino]ethyl}sulfanyl)-2-(sulfanylmethyl)propansäure [German] [ACD/IUPAC Name]
3-({2-[(Diaminomethylene)amino]ethyl}sulfanyl)-2-(sulfanylmethyl)propanoic acid [ACD/IUPAC Name]
3-[[2-[(Aminoiminomethyl)amino]ethyl]thio]-2-(mercaptomethyl)propanoic acid
77102-28-4 [RN]
Acide 3-({2-[(diaminométhylène)amino]éthyl}sulfanyl)-2-(sulfanylméthyl)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-[[2-[(diaminomethylene)amino]ethyl]thio]-2-(mercaptomethyl)- [ACD/Index Name]
2-[2-(diaminomethylideneamino)ethylsulfanylmethyl]-3-sulfanylpropanoic acid
2-mercaptomethyl-3-guanidinoethylthiopropanoic acid
2-mercaptomethyl-3-guanidinoethylthiopropanoic acid|2-Mmgetpa|mergepta
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:X8EOD1X17Q [DBID]
X8EOD1X17Q [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 465.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.7±6.0 kJ/mol
Flash Point: 235.4±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 58.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -2.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 161.3±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  1.507e+005
       log Kow used: -0.40 (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-acid
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -16.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7072
   Biowin2 (Non-Linear Model)     :   0.5699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0393  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8909  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3342
   Biowin6 (MITI Non-Linear Model):   0.1718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9610
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 16.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  7.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9525 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.7
      Log Koc:  2.120 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.669E+015  hours   (1.112E+014 days)
    Half-Life from Model Lake : 2.911E+016  hours   (1.213E+015 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       8.69e-012       2.4          1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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