ChemSpider 2D Image | 3-({3-[(2S)-2-Amino-2-carboxyethyl]-5-bromo-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)-2-thiophenecarboxylic acid | C13H12BrN3O6S

3-({3-[(2S)-2-Amino-2-carboxyethyl]-5-bromo-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)-2-thiophenecarboxylic acid

  • Molecular FormulaC13H12BrN3O6S
  • Average mass418.220 Da
  • Monoisotopic mass416.963013 Da
  • ChemSpider ID17281859

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1(2H)-Pyrimidinepropanoic acid, α-amino-5-bromo-3-[(2-carboxy-3-thienyl)methyl]-3,4-dihydro-2,4-dioxo-, (αS)- [ACD/Index Name]
3-({3-[(2S)-2-Amino-2-carboxyethyl]-5-brom-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
3-({3-[(2S)-2-Amino-2-carboxyethyl]-5-bromo-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)-2-thiophenecarboxylic acid [ACD/IUPAC Name]
3-({3-[(2S)-2-amino-2-carboxyethyl]-5-bromo-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)thiophene-2-carboxylic acid
Acide 3-({3-[(2S)-2-amino-2-carboxyéthyl]-5-bromo-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}méthyl)-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
(S)-1-(2-amino-2-carboxyethyl)-5-bromo-3-(2-carboxythiophene-3-yl-methyl)pyrimidine-2,4-dione
CHEMBL221321
UBF

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

Density: 1.9±0.1 g/cm3
Boiling Point: 630.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 335.0±34.3 °C
Index of Refraction: 1.717
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -2.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 96.0±3.0 dyne/cm
Molar Volume: 220.3±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) =  -2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-016  (Modified Grain method)
    Subcooled liquid VP: 4.11E-013 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):  125.3
       log Kow used: -2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.764 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Imides-acid
       Vinyl/Allyl Halides-acid
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.665E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.46  (KowWin est)
  Log Kaw used:  -22.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9057
   Biowin2 (Non-Linear Model)     :   0.0392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7808  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1218
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4132
 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):  5.48E-011 Pa (4.11E-013 mm Hg)
  Log Koa (Koawin est  ): 19.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E+004 
       Octanol/air (Koa) model:  1.4E+007 
   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 =  62.7363 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.046 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec
      Half-Life =    46.775 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    :  342.2
      Log Koc:  2.534 

 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: -2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.036E+020  hours   (3.348E+019 days)
    Half-Life from Model Lake : 8.766E+021  hours   (3.653E+020 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       2.15e-010       4.08         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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