ChemSpider 2D Image | 4-({[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)butanoic acid | C19H23NO6

4-({[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)butanoic acid

  • Molecular FormulaC19H23NO6
  • Average mass361.389 Da
  • Monoisotopic mass361.152527 Da
  • ChemSpider ID1413511

More details:






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

4-({[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)butanoic acid [ACD/IUPAC Name]
4-({[(4-Butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)butansäure [German] [ACD/IUPAC Name]
Acide 4-({2-[(4-butyl-2-oxo-2H-chromén-7-yl)oxy]acétyl}amino)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[2-[(4-butyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]amino]- [ACD/Index Name]
4-({2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}amino)butanoic acid
4-(2-((4-butyl-2-oxo-2H-chromen-7-yl)oxy)acetamido)butanoic acid
4-[[2-(4-butyl-2-oxochromen-7-yl)oxyacetyl]amino]butanoic acid
4-[2-(4-Butyl-2-oxo-2H-chromen-7-yloxy)-acetylamino]-butyric acid
4-[2-(4-butyl-2-oxochromen-7-yloxy)acetylamino]butanoic acid
4-{2-[(4-BUTYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETAMIDO}BUTANOIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 665.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 356.4±31.5 °C
Index of Refraction: 1.551
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 3.10
ACD/KOC (pH 5.5): 41.59
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 292.8±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-013  (Modified Grain method)
    Subcooled liquid VP: 1.17E-010 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):  21.07
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.035E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -14.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2729
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0914  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4925  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8609
   Biowin6 (MITI Non-Linear Model):   0.7853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2297
 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):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 17.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  8.32E+004 
   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 =  72.4215 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.772 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  422.8
      Log Koc:  2.626 

 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: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.388E+013  hours   (9.952E+011 days)
    Half-Life from Model Lake : 2.606E+014  hours   (1.086E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.09e-005       1.28         1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.205           3.24e+003    0          
     Persistence Time: 768 hr




                    

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