ChemSpider 2D Image | 3-[(2,6-dimethoxypyrimidin-4-yl)carbamoyl]propanoic acid | C10H13N3O5

3-[(2,6-dimethoxypyrimidin-4-yl)carbamoyl]propanoic acid

  • Molecular FormulaC10H13N3O5
  • Average mass255.227 Da
  • Monoisotopic mass255.085526 Da
  • ChemSpider ID608644

More details:






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

3-[(2,6-dimethoxypyrimidin-4-yl)carbamoyl]propanoic acid
303134-31-8 [RN]
4-[(2,6-Dimethoxy-4-pyrimidinyl)amino]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(2,6-Dimethoxy-4-pyrimidinyl)amino]-4-oxobutansäure [German] [ACD/IUPAC Name]
4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoic acid
Acide 4-[(2,6-diméthoxy-4-pyrimidinyl)amino]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(2,6-dimethoxy-4-pyrimidinyl)amino]-4-oxo- [ACD/Index Name]
3-[N-(2,6-dimethoxypyrimidin-4-yl)carbamoyl]propanoic acid
4-((2,6-dimethoxypyrimidin-4-yl)amino)-4-oxobutanoic acid
AC1LF6QN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00679581 [DBID]
BIM-0019335.P001 [DBID]
CBMicro_019370 [DBID]
EU-0011613 [DBID]
MFCD00978708 [DBID]
MLS000123352 [DBID]
SMR000123934 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.574
    Molar Refractivity: 60.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): -0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.42
    ACD/LogD (pH 7.4): -2.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 111 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 184.6±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) =  1.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  458.16  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.3E-009  (Modified Grain method)
        Subcooled liquid VP: 3.08E-007 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):  2571
           log Kow used: 1.09 (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:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.61E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.923E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.09  (KowWin est)
      Log Kaw used:  -15.406  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.496
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1727
       Biowin2 (Non-Linear Model)     :   0.9993
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8293  (weeks       )
       Biowin4 (Primary Survey Model) :   4.2247  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7589
       Biowin6 (MITI Non-Linear Model):   0.6987
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6084
     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):  4.11E-005 Pa (3.08E-007 mm Hg)
      Log Koa (Koawin est  ): 16.496
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0731 
           Octanol/air (Koa) model:  7.69E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.725 
           Mackay model           :  0.854 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 183.9155 E-12 cm3/molecule-sec
          Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.698 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: 1.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.733E+013  hours   (4.056E+012 days)
        Half-Life from Model Lake : 1.062E+015  hours   (4.424E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       1e-009          1.4          1000       
       Water     33.8            360          1000       
       Soil      66.1            720          1000       
       Sediment  0.069           3.24e+003    0          
         Persistence Time: 615 hr
    
    
    
    
                        

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