ChemSpider 2D Image | 4-({3-[(OXOLAN-2-YLMETHYL)CARBAMOYL]PHENYL}CARBAMOYL)BUTANOIC ACID | C17H22N2O5

4-({3-[(OXOLAN-2-YLMETHYL)CARBAMOYL]PHENYL}CARBAMOYL)BUTANOIC ACID

  • Molecular FormulaC17H22N2O5
  • Average mass334.367 Da
  • Monoisotopic mass334.152863 Da
  • ChemSpider ID20709277

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

4-({3-[(OXOLAN-2-YLMETHYL)CARBAMOYL]PHENYL}CARBAMOYL)BUTANOIC ACID
4-[(3-{[(OXOLAN-2-YL)METHYL]CARBAMOYL}PHENYL)CARBAMOYL]BUTANOIC ACID
5-Oxo-5-({3-[(tetrahydro-2-furanylmethyl)carbamoyl]phenyl}amino)pentanoic acid [ACD/IUPAC Name]
5-Oxo-5-({3-[(tetrahydro-2-furanylmethyl)carbamoyl]phenyl}amino)pentansäure [German] [ACD/IUPAC Name]
940539-64-0 [RN]
Acide 5-oxo-5-({3-[(tétrahydro-2-furanylméthyl)carbamoyl]phényl}amino)pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-oxo-5-[[3-[[[(tetrahydro-2-furanyl)methyl]amino]carbonyl]phenyl]amino]- [ACD/Index Name]
4-(N-{3-[N-(oxolan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)butanoic acid
4-{3-[(Tetrahydro-furan-2-ylmethyl)-carbamoyl]-phenylcarbamoyl}-butyric acid
5-oxo-5-((3-(((tetrahydrofuran-2-yl)methyl)carbamoyl)phenyl)amino)pentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09441841 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 663.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.5±3.0 kJ/mol
    Flash Point: 354.8±27.3 °C
    Index of Refraction: 1.582
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.36
    ACD/LogD (pH 7.4): -2.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 105 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 262.8±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-013  (Modified Grain method)
    Subcooled liquid VP: 9.22E-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):  939.7
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32337 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 :   1.76E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.245E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -17.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7340
   Biowin2 (Non-Linear Model)     :   0.7020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7078  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1520  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4554
   Biowin6 (MITI Non-Linear Model):   0.1752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9685
 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):  1.23E-008 Pa (9.22E-011 mm Hg)
  Log Koa (Koawin est  ): 18.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  244 
       Octanol/air (Koa) model:  4.01E+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 =  41.5884 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  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: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.083E+015  hours   (2.535E+014 days)
    Half-Life from Model Lake : 6.636E+016  hours   (2.765E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  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       3.81e-008       6.17         1000       
   Water     39.8            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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