ChemSpider 2D Image | 5-Amino-3-{4-[(7-methyloctyl)oxy]phenyl}-5-oxopentanoic acid | C20H31NO4

5-Amino-3-{4-[(7-methyloctyl)oxy]phenyl}-5-oxopentanoic acid

  • Molecular FormulaC20H31NO4
  • Average mass349.464 Da
  • Monoisotopic mass349.225311 Da
  • ChemSpider ID3565615

More details:

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

5-Amino-3-{4-[(7-methyloctyl)oxy]phenyl}-5-oxopentanoic acid [ACD/IUPAC Name]
5-Amino-3-{4-[(7-methyloctyl)oxy]phenyl}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-amino-3-{4-[(7-méthyloctyl)oxy]phényl}-5-oxopentanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(2-amino-2-oxoethyl)-4-[(7-methyloctyl)oxy]- [ACD/Index Name]
374701-58-3 [RN]
4-CARBAMOYL-3-{4-[(7-METHYLOCTYL)OXY]PHENYL}BUTANOIC ACID
5-amino-3-[4-(7-methyloctoxy)phenyl]-5-oxopentanoic acid
AC1N9LBB
AGN-PC-0L9U3M
MCULE-6028294327
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 554.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 289.0±30.1 °C
    Index of Refraction: 1.519
    Molar Refractivity: 98.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 67.75
    ACD/KOC (pH 5.5): 371.78
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 1.07
    ACD/KOC (pH 7.4): 5.84
    Polar Surface Area: 90 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 324.4±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-011  (Modified Grain method)
    Subcooled liquid VP: 9.77E-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):  0.6737
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.372E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -12.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0506
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9431  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5441
   Biowin6 (MITI Non-Linear Model):   0.4745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0528
 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):  1.3E-006 Pa (9.77E-009 mm Hg)
  Log Koa (Koawin est  ): 17.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3 
       Octanol/air (Koa) model:  3.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8284 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5428
      Log Koc:  3.735 

 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: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.621E+011  hours   (6.756E+009 days)
    Half-Life from Model Lake : 1.769E+012  hours   (7.37E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       6.01e-006       4.36         1000       
   Water     9.6             900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.89            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement