ChemSpider 2D Image | 4-({4-[(Heptyloxy)carbonyl]phenyl}amino)-4-oxobutanoic acid | C18H25NO5

4-({4-[(Heptyloxy)carbonyl]phenyl}amino)-4-oxobutanoic acid

  • Molecular FormulaC18H25NO5
  • Average mass335.395 Da
  • Monoisotopic mass335.173279 Da
  • ChemSpider ID3056290

More details:

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

4-({4-[(Heptyloxy)carbonyl]phenyl}amino)-4-oxobutanoic acid [ACD/IUPAC Name]
4-({4-[(Heptyloxy)carbonyl]phenyl}amino)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-({4-[(heptyloxy)carbonyl]phényl}amino)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3-carboxy-1-oxopropyl)amino]-, 1-heptyl ester [ACD/Index Name]
3-({4-[(HEPTYLOXY)CARBONYL]PHENYL}CARBAMOYL)PROPANOIC ACID
352643-57-3 [RN]
4-((4-((heptyloxy)carbonyl)phenyl)amino)-4-oxobutanoic acid
4-(3-Carboxy-propionylamino)-benzoic acid heptyl ester
4-(4-Heptoxycarbonylanilino)-4-oxobutanoic acid
4-{4-[(heptyloxy)carbonyl]anilino}-4-oxobutanoic acid

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

AK-918/10800030 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 556.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 290.0±25.9 °C
    Index of Refraction: 1.546
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 132.50
    ACD/KOC (pH 5.5): 623.26
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 2.08
    ACD/KOC (pH 7.4): 9.80
    Polar Surface Area: 93 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 287.1±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-011  (Modified Grain method)
    Subcooled liquid VP: 9.06E-009 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):  2.785
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.425 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -13.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1533
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2069  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4529  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7945
   Biowin6 (MITI Non-Linear Model):   0.7765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0557
 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):  1.21E-006 Pa (9.06E-009 mm Hg)
  Log Koa (Koawin est  ): 17.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48 
       Octanol/air (Koa) model:  2.92E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9338 E-12 cm3/molecule-sec
      Half-Life =     0.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.7
      Log Koc:  2.103 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.987E+011  hours   (2.078E+010 days)
    Half-Life from Model Lake : 5.441E+012  hours   (2.267E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       5.29e-006       15.2         1000       
   Water     15.6            360          1000       
   Soil      82.3            720          1000       
   Sediment  2.08            3.24e+003    0          
     Persistence Time: 797 hr

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