ChemSpider 2D Image | S-methylthiocitrulline | C7H15N3O2S

S-methylthiocitrulline

  • Molecular FormulaC7H15N3O2S
  • Average mass205.278 Da
  • Monoisotopic mass205.088501 Da
  • ChemSpider ID97085
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(Z)-N5-[Amino(methylsulfanyl)methylen]-L-ornithin [German] [ACD/IUPAC Name]
(Z)-N5-[Amino(methylsulfanyl)methylene]-L-ornithine [ACD/IUPAC Name]
(Z)-N5-[Amino(méthylsulfanyl)méthylène]-L-ornithine [French] [ACD/IUPAC Name]
156719-41-4 [RN]
L-Ornithine, N5-[amino(methylthio)methylene]-, (Z)- [ACD/Index Name]
N5-[imino(methylsulfanyl)methyl]-L-ornithine
S-methylthiocitrulline
(2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]pentanoic acid
(2S)-2-AMINO-5-{[AMINO(METHYLSULFANYL)METHYLIDENE]AMINO}PENTANOIC ACID
(2S)-5-{[AMINO(METHYLSULFANYL)METHYLIDENE]AMINO}-2-AMMONIOPENTANOATE
More...

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

M790X706JV [DBID]
KBio3_002799 [DBID]
Spectrum3_001939 [DBID]
UNII:M790X706JV [DBID]
UNII-M790X706JV [DBID]
ZINC03809790 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 405.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.0±6.0 kJ/mol
Flash Point: 198.7±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 51.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -3.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 151.7±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) =  -2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  2.012e+004
       log Kow used: -2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1566e+005 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 :   1.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.826E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.06  (KowWin est)
  Log Kaw used:  -14.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8763
   Biowin2 (Non-Linear Model)     :   0.8637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1346  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9804  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4139
   Biowin6 (MITI Non-Linear Model):   0.2071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0327
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 12.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8995 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.43
      Log Koc:  1.854 

 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: -2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.415E+012  hours   (1.84E+011 days)
    Half-Life from Model Lake : 4.816E+013  hours   (2.007E+012 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       1.1e-008        3.9          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement