ChemSpider 2D Image | Guanidinoethylmercaptosuccinic acid | C7H13N3O4S

Guanidinoethylmercaptosuccinic acid

  • Molecular FormulaC7H13N3O4S
  • Average mass235.261 Da
  • Monoisotopic mass235.062683 Da
  • ChemSpider ID393491

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-({2-[(Diaminomethylen)amino]ethyl}sulfanyl)bernsteinsäure [German] [ACD/IUPAC Name]
(2S)-2-({2-[(Diaminomethylene)amino]ethyl}sulfanyl)succinic acid [ACD/IUPAC Name]
Acide (2S)-2-({2-[(diaminométhylène)amino]éthyl}sulfanyl)succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[[2-[(diaminomethylene)amino]ethyl]thio]-, (2S)- [ACD/Index Name]
Guanidinoethylmercaptosuccinic acid
(2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID
(2S)-2-[(2-carbamimidamidoethyl)sulfanyl]butanedioic acid
1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE
77482-44-1 [RN]
GEM

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

DXA [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: 452.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.1±6.0 kJ/mol
Flash Point: 227.7±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 52.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -3.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 73.3±7.0 dyne/cm
Molar Volume: 147.2±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) =  -2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.85E-006 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):  1e+006
       log Kow used: -2.16 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.16  (KowWin est)
  Log Kaw used:  -20.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7809
   Biowin2 (Non-Linear Model)     :   0.7220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4085  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2795  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4721
   Biowin6 (MITI Non-Linear Model):   0.3083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1217
 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):  0.000247 Pa (1.85E-006 mm Hg)
  Log Koa (Koawin est  ): 18.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  7.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.305 
       Mackay model           :  0.493 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6705 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.7
      Log Koc:  2.309 

 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: -2.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.682E+019  hours   (7.007E+017 days)
    Half-Life from Model Lake : 1.835E+020  hours   (7.644E+018 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       2.97e-015       3.68         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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