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Search term: coenzyme M (Found by approved synonym)

ChemSpider 2D Image | Coenzyme M | C2H6O3S2

Coenzyme M

  • Molecular FormulaC2H6O3S2
  • Average mass142.197 Da
  • Monoisotopic mass141.975830 Da
  • ChemSpider ID578

More details:






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

222-167-0 [EINECS]
2-mercaptoethane sulfonic acid
2-Mercaptoethane sulphonic acid
2-Mercaptoethanesulfonic acid
2-mercaptoethanesulphonic acid
2-Sulfanylethanesulfonic acid [ACD/IUPAC Name]
2-Sulfanylethansulfonsäure [German] [ACD/IUPAC Name]
3375-50-6 [RN]
Acide 2-sulfanyléthanesulfonique [French] [ACD/IUPAC Name]
More...

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

VHD28S0H7F [DBID]
63707_FLUKA [DBID]
AIDS156070 [DBID]
AIDS-156070 [DBID]
C03576 [DBID]
CHEBI:17905 [DBID]
DivK1c_000755 [DBID]
KBio1_000755 [DBID]
KBio2_000633 [DBID]
KBio2_003201 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.539
Molar Refractivity: 29.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.20
ACD/LogD (pH 5.5): -4.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 94.1±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) =  -1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000209 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: -1.95 (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:
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.95  (KowWin est)
  Log Kaw used:  -7.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7882
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0775  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3880
   Biowin6 (MITI Non-Linear Model):   0.3274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 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):  0.0279 Pa (0.000209 mm Hg)
  Log Koa (Koawin est  ): 5.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  1.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00387 
       Mackay model           :  0.00854 
       Octanol/air (Koa) model:  9.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7496 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.782
      Log Koc:  0.251 

 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: -1.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+006  hours   (4.905E+004 days)
    Half-Life from Model Lake : 1.284E+007  hours   (5.351E+005 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       0.0138          6            1000       
   Water     39.2            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 572 hr




                    

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