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ChemSpider 2D Image | mertiatide | C8H13N3O5S

mertiatide

  • Molecular FormulaC8H13N3O5S
  • Average mass263.271 Da
  • Monoisotopic mass263.057587 Da
  • ChemSpider ID54775

More details:

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

66516-09-4 [RN]
8NVY8268MY
Glycine, N-(2-mercaptoacetyl)glycylglycyl- [ACD/Index Name]
GLYCINE, N-(MERCAPTOACETYL)GLYCYLGLYCYL-
MAG 3
Mercaptoacetylglycylglycylglycine
Mercaptoacetyltriglycine
mertiatida [Spanish] [INN]
mertiatide [INN]
mertiatide [French] [INN]
More...

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

6359 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 792.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 125.3±6.0 kJ/mol
Flash Point: 433.0±32.9 °C
Index of Refraction: 1.548
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.48
ACD/LogD (pH 5.5): -3.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 187.1±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) =  -2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-013  (Modified Grain method)
    Subcooled liquid VP: 1E-010 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):  2.121e+005
       log Kow used: -2.74 (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 :   9.07E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.802E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.74  (KowWin est)
  Log Kaw used:  -18.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3253
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8194  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4698  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6876
   Biowin6 (MITI Non-Linear Model):   0.6072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5768
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.33E-008 Pa (1E-010 mm Hg)
  Log Koa (Koawin est  ): 15.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  225 
       Octanol/air (Koa) model:  1.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6001 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.74
      Log Koc:  1.105 

 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: -2.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.047E+017  hours   (4.364E+015 days)
    Half-Life from Model Lake : 1.143E+018  hours   (4.761E+016 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       3.33e-009       4.04         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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