ChemSpider 2D Image | 5-{(3R)-3-[Bis(2-chloroethyl)amino]-4-carboxybutyl}-4-methyl-3-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)methyl]-1,3-thiazol-3-ium | C19H27Cl2N4O3S

5-{(3R)-3-[Bis(2-chloroethyl)amino]-4-carboxybutyl}-4-methyl-3-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)methyl]-1,3-thiazol-3-ium

  • Molecular FormulaC19H27Cl2N4O3S
  • Average mass462.413 Da
  • Monoisotopic mass461.117554 Da
  • ChemSpider ID2300256

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

5-{(3R)-3-[Bis(2-chlorethyl)amino]-4-carboxybutyl}-4-methyl-3-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)methyl]-1,3-thiazol-3-ium [German] [ACD/IUPAC Name]
5-{(3R)-3-[Bis(2-chloroethyl)amino]-4-carboxybutyl}-4-methyl-3-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)methyl]-1,3-thiazol-3-ium [ACD/IUPAC Name]
5-{(3R)-3-[Bis(2-chloroéthyl)amino]-4-carboxybutyl}-4-méthyl-3-[(2-méthyl-6-oxo-1,6-dihydro-5-pyrimidinyl)méthyl]-1,3-thiazol-3-ium [French] [ACD/IUPAC Name]
Thiazolium, 5-[(3R)-3-[bis(2-chloroethyl)amino]-4-carboxybutyl]-3-[(1,6-dihydro-2-methyl-6-oxo-5-pyrimidinyl)methyl]-4-methyl- [ACD/Index Name]
3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester
5-(2-(3-Bis(2-(chloroethyl)amino)-1-oxopropoxy)ethyl)-3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-4-methylthiazolium
81575-46-4 [RN]
Ddaaoe
Oxythiamine 3-(2,2-dichlorodiethyl)aminopropionate
Thiazolium, 5-(2-(3-bis(2-(chloroethyl)amino)-1-oxopropoxy)ethyl)-3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-4-methyl-

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 114 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  753.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-018  (Modified Grain method)
    Subcooled liquid VP: 5.89E-015 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):  0.3251
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.558 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Surfactants-anionic-acid
       Benzyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.564E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -18.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4915
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7368  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1426
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3752
 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):  7.85E-013 Pa (5.89E-015 mm Hg)
  Log Koa (Koawin est  ): 23.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E+006 
       Octanol/air (Koa) model:  3.03E+010 
   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 =  65.4436 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  8.479E+004
      Log Koc:  4.928 

 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: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.01E+017  hours   (1.671E+016 days)
    Half-Life from Model Lake : 4.374E+018  hours   (1.823E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       2.38e-006       3.37         1000       
   Water     3.86            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.79            3.89e+004    0          
     Persistence Time: 8.28e+003 hr

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