ChemSpider 2D Image | N-[(5-{2-[(6S)-2-Amino-4-oxo-4,6,7,8-tetrahydro-1H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl}-2-thienyl)carbonyl]glutamic acid | C18H21N5O6S2

N-[(5-{2-[(6S)-2-Amino-4-oxo-4,6,7,8-tetrahydro-1H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl}-2-thienyl)carbonyl]glutamic acid

  • Molecular FormulaC18H21N5O6S2
  • Average mass467.519 Da
  • Monoisotopic mass467.093323 Da
  • ChemSpider ID154396

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-[(5-{2-[(6S)-2-amino-4-oxo-3H,4H,6H,7H,8H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl}thiophen-2-yl)formamido]pentanedioic acid
177575-17-6 [RN]
Acide N-[(5-{2-[(6S)-2-amino-4-oxo-4,6,7,8-tétrahydro-1H-pyrimido[5,4-b][1,4]thiazin-6-yl]éthyl}-2-thiényl)carbonyl]glutamique [French] [ACD/IUPAC Name]
Glutamic acid, N-[[5-[2-[(6S)-2-amino-4,6,7,8-tetrahydro-4-oxo-1H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]-2-thienyl]carbonyl]- [ACD/Index Name]
N-[(5-{2-[(6S)-2-Amino-4-oxo-4,6,7,8-tetrahydro-1H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl}-2-thienyl)carbonyl]glutamic acid [ACD/IUPAC Name]
N-[(5-{2-[(6S)-2-Amino-4-oxo-4,6,7,8-tetrahydro-1H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl}-2-thienyl)carbonyl]glutaminsäure [German] [ACD/IUPAC Name]
N-[[5-[2-[(6S)-2-Amino-4,6,7,8-tetrahydro-4-oxo-3H-pyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]-2-thienyl]carbonyl]-L-glutamic acid
(2S)-2-[(5-{2-[(6S)-2-AMINO-4-OXO-1H,6H,7H,8H-PYRIMIDO[5,4-B][1,4]THIAZIN-6-YL]ETHYL}THIOPHEN-2-YL)FORMAMIDO]PENTANEDIOIC ACID
(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-3,6,7,8-tetrahydropyrimido[5,4-b][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid
(S)-N-{5-[2-(2-AMINO-4-OXO-4,6,7,8-TETRAHYDRO-1H-PYRIMIDO[5,4-B]THIAZIN-6-YL]ETHYL]-2-THENOYL}-L-GLUTAMIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG 2034 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.795
Molar Refractivity: 112.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -3.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 237 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 84.9±7.0 dyne/cm
Molar Volume: 264.9±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) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  894.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-022  (Modified Grain method)
    Subcooled liquid VP: 8.28E-019 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):  802.3
       log Kow used: -1.35 (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
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0890
   Biowin2 (Non-Linear Model)     :   0.8844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7906  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0660
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3380
 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):  1.1E-016 Pa (8.28E-019 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.4384 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  5.696E+004
      Log Koc:  4.756 

 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: -1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-025 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.026E+022  hours   (4.273E+020 days)
    Half-Life from Model Lake : 1.119E+023  hours   (4.661E+021 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       9.96e-006       1.08         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


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