ChemSpider 2D Image | 4-(7-Methyloctyl)phenol | C15H24O

4-(7-Methyloctyl)phenol

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID300245

More details:






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

4-(7-Methyloctyl)phenol [ACD/IUPAC Name]
247-770-6 [EINECS]
26543-97-5 [RN]
4-(7-Methyloctyl)phenol [German] [ACD/IUPAC Name]
4-(7-Méthyloctyl)phénol [French] [ACD/IUPAC Name]
JRW3Q994VG
Phenol, 4-(7-methyloctyl)- [ACD/Index Name]
p-Isononylphenol
4-ISONONYL-PHENOL
MFCD02584964
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC362474 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 325.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 167.8±8.7 °C
Index of Refraction: 1.504
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8390.57
ACD/KOC (pH 5.5): 22399.45
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8375.67
ACD/KOC (pH 7.4): 22359.69
Polar Surface Area: 20 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 236.6±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000207  (Modified Grain method)
    BP  (exp database):  295 deg C
    VP  (exp database):  9.42E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000413 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):  1.157
       log Kow used: 5.92 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5000 mg/L (25 deg C)
        Exper. Ref:  GEYER,H ET AL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7139 mg/L
    Wat Sol (Exper. database match) =  5000.00
       Exper. Ref:  GEYER,H ET AL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-006  atm-m3/mole
   Group Method:   1.47E-005  atm-m3/mole
   Exper Database: 4.30E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.187E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -3.755  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8131
   Biowin2 (Non-Linear Model)     :   0.7966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6937  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2952
   Biowin6 (MITI Non-Linear Model):   0.2881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2183
 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):  0.0551 Pa (0.000413 mm Hg)
  Log Koa (Koawin est  ): 9.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-005 
       Octanol/air (Koa) model:  0.00116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00196 
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.085 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6780 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.104E+004
      Log Koc:  4.708 

 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 = 3.855 (BCF = 7159)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      203.6  hours   (8.485 days)
    Half-Life from Model Lake :       2346  hours   (97.75 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0948          4.97         1000       
   Water     4.47            900          1000       
   Soil      36.9            1.8e+003     1000       
   Sediment  58.5            8.1e+003     0          
     Persistence Time: 2.36e+003 hr




                    

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