ChemSpider 2D Image | Nonylphenoxyacetic acid | C17H26O3

Nonylphenoxyacetic acid

  • Molecular FormulaC17H26O3
  • Average mass278.387 Da
  • Monoisotopic mass278.188202 Da
  • ChemSpider ID17357

More details:

Featured data source
The Merck Index Online

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

(4-Nonylphenoxy)acetic acid [ACD/IUPAC Name]
(4-Nonylphenoxy)essigsäure [German] [ACD/IUPAC Name]
(p-Nonylphenoxy)acetic Acid
2-(4-Nonylphenoxy)acetic acid
221-486-2 [EINECS]
28065-23-8 [RN]
3115-49-9 [RN]
4-Nonylphenoxyacetic acid
Acetic acid, (4-nonylphenoxy)-
Acetic acid, 2-(4-nonylphenoxy)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VW0429MG8G [DBID]
UNII:VW0429MG8G [DBID]
UNII-VW0429MG8G [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 406.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 140.1±15.3 °C
    Index of Refraction: 1.506
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 79.15
    ACD/KOC (pH 5.5): 180.05
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 3.59
    ACD/KOC (pH 7.4): 8.16
    Polar Surface Area: 47 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 272.9±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-006  (Modified Grain method)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4488
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31248 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 :   1.79E-007  atm-m3/mole
   Group Method:   1.41E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.015E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -5.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9827
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1139  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1093  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6332
   Biowin6 (MITI Non-Linear Model):   0.6808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5080
 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):  0.00131 Pa (9.82E-006 mm Hg)
  Log Koa (Koawin est  ): 10.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  0.0212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0764 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9350 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2496
      Log Koc:  3.397 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5459  hours   (227.5 days)
    Half-Life from Model Lake : 5.969E+004  hours   (2487 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.268           6.12         1000       
   Water     8.99            360          1000       
   Soil      42.3            720          1000       
   Sediment  48.4            3.24e+003    0          
     Persistence Time: 898 hr

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