ChemSpider 2D Image | 4-Nonylphenol diethoxylate | C19H32O3

4-Nonylphenol diethoxylate

  • Molecular FormulaC19H32O3
  • Average mass308.456 Da
  • Monoisotopic mass308.235138 Da
  • ChemSpider ID23159

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

2-(2-(4-Nonylphenoxy)ethoxy)ethanol
2-[2-(4-Nonylphenoxy)ethoxy]ethanol [ACD/IUPAC Name]
2-[2-(4-Nonylphenoxy)ethoxy]ethanol [German] [ACD/IUPAC Name]
2-[2-(4-Nonylphénoxy)éthoxy]éthanol [French] [ACD/IUPAC Name]
20427-84-3 [RN]
243-816-4 [EINECS]
4-Nonylphenol diethoxylate
Ethanol, 2-(2-(4-nonylphenoxy)ethoxy)-
Ethanol, 2-[2-(4-nonylphenoxy)ethoxy]- [ACD/Index Name]
2-[2-(4-Nonyl-phenoxy)-ethoxy]-ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U4A966MO25 [DBID]
238635_ALDRICH [DBID]
238651_ALDRICH [DBID]
238678_ALDRICH [DBID]
A 730 [DBID]
Agral 600 [DBID]
Agral 90 [DBID]
BRN 1908224 [DBID]
Caswell No. 605 [DBID]
EPA Pesticide Chemical Code 079005 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 436.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 217.6±24.6 °C
Index of Refraction: 1.496
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19267.05
ACD/KOC (pH 5.5): 40612.28
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19267.05
ACD/KOC (pH 7.4): 40612.28
Polar Surface Area: 39 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 315.2±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-007 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):  1.051
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0109 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-009  atm-m3/mole
   Group Method:   2.68E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.530E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -6.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7071
   Biowin2 (Non-Linear Model)     :   0.7283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8342  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6735
   Biowin6 (MITI Non-Linear Model):   0.7191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2747
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3262 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  940
      Log Koc:  2.973 

 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 = 1.732 (BCF = 54.01)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.837E+005  hours   (1.599E+004 days)
    Half-Life from Model Lake : 4.186E+006  hours   (1.744E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.131           4.12         1000       
   Water     12.7            360          1000       
   Soil      60.1            720          1000       
   Sediment  27.1            3.24e+003    0          
     Persistence Time: 803 hr




                    

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