ChemSpider 2D Image | 5-({3-[(2-Furylmethyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}amino)-5-oxopentanoic acid | C15H18N4O5

5-({3-[(2-Furylmethyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}amino)-5-oxopentanoic acid

  • Molecular FormulaC15H18N4O5
  • Average mass334.327 Da
  • Monoisotopic mass334.127716 Da
  • ChemSpider ID13046883

More details:






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

5-({3-[(2-Furylmethyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}amino)-5-oxopentanoic acid [ACD/IUPAC Name]
5-({3-[(2-Furylmethyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}amino)-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-({3-[(2-furylméthyl)carbamoyl]-1-méthyl-1H-pyrazol-4-yl}amino)-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[3-[[(2-furanylmethyl)amino]carbonyl]-1-methyl-1H-pyrazol-4-yl]amino]-5-oxo- [ACD/Index Name]
4-({3-[(FURAN-2-YLMETHYL)CARBAMOYL]-1-METHYLPYRAZOL-4-YL}CARBAMOYL)BUTANOIC ACID
4-(N-{3-[N-(2-furylmethyl)carbamoyl]-1-methylpyrazol-4-yl}carbamoyl)butanoic acid
4-[(3-{[(FURAN-2-YL)METHYL]CARBAMOYL}-1-METHYL-1H-PYRAZOL-4-YL)CARBAMOYL]BUTANOIC ACID
4-{3-[(Furan-2-ylmethyl)-carbamoyl]-1-methyl-1H-pyrazol-4-ylcarbamoyl}-butyric acid
5-((3-((furan-2-ylmethyl)carbamoyl)-1-methyl-1H-pyrazol-4-yl)amino)-5-oxopentanoic acid
5-({3-[(furan-2-ylmethyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}amino)-5-oxopentanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 706.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 381.3±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 84.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.94
ACD/LogD (pH 7.4): -2.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 236.7±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-013  (Modified Grain method)
    Subcooled liquid VP: 6.25E-011 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):  1363
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0636e+005 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 :   1.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.325E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -17.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0814
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7165  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1618  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2778
   Biowin6 (MITI Non-Linear Model):   0.0720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5036
 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):  8.33E-009 Pa (6.25E-011 mm Hg)
  Log Koa (Koawin est  ): 18.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  360 
       Octanol/air (Koa) model:  3.35E+005 
   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 = 216.1890 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  12.14
      Log Koc:  1.084 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.872E+015  hours   (3.28E+014 days)
    Half-Life from Model Lake : 8.587E+016  hours   (3.578E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.57e-008       1.19         1000       
   Water     41.9            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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