ChemSpider 2D Image | 2,4-Dinonylphenol | C24H42O

2,4-Dinonylphenol

  • Molecular FormulaC24H42O
  • Average mass346.590 Da
  • Monoisotopic mass346.323578 Da
  • ChemSpider ID8406

More details:

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

137-99-5 [RN]
2,4-Dinonylphenol [ACD/IUPAC Name]
2,4-Dinonylphenol [German] [ACD/IUPAC Name]
2,4-Dinonylphénol [French] [ACD/IUPAC Name]
205-310-1 [EINECS]
Phenol, 2,4-dinonyl- [ACD/Index Name]
"2,4-DINONYLPHENOL"
"PHENOL, 2,4-DINONYL-"
2,4-di(nonyl)phenol
2,4-Dinonylphenol (mixture of isomers)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

927XE902HL [DBID]
HSDB 5625 [DBID]
UNII:927XE902HL [DBID]
UNII-927XE902HL [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 455.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 214.7±8.6 °C
Index of Refraction: 1.495
Molar Refractivity: 112.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 10.90
ACD/LogD (pH 5.5): 10.65
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.64
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 20 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 384.6±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) =  10.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-009  (Modified Grain method)
    BP  (exp database):  461.85 deg C
    VP  (exp database):  9.00E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 2.07E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.854e-005
       log Kow used: 10.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8419e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-005  atm-m3/mole
   Group Method:   2.28E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.413E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.47  (KowWin est)
  Log Kaw used:  -2.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0245
   Biowin2 (Non-Linear Model)     :   0.9789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9366  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7884  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3511
   Biowin6 (MITI Non-Linear Model):   0.3039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0438
 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):  2.76E-006 Pa (2.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  2.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4939 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.412E+007
      Log Koc:  7.150 

 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: 10.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000228 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6.68  hours
    Half-Life from Model Lake :        229  hours   (9.541 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.111           3.59         1000       
   Water     3.64            360          1000       
   Soil      29.9            720          1000       
   Sediment  66.4            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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