ChemSpider 2D Image | (3-Methylbutyl)(dioctyl)phosphine oxide | C21H45OP

(3-Methylbutyl)(dioctyl)phosphine oxide

  • Molecular FormulaC21H45OP
  • Average mass344.555 Da
  • Monoisotopic mass344.320801 Da
  • ChemSpider ID142387

More details:

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

(3-Methylbutyl)(dioctyl)phosphine oxide [ACD/IUPAC Name]
(3-Methylbutyl)(dioctyl)phosphinoxid [German] [ACD/IUPAC Name]
Oxyde de (3-méthylbutyl)(dioctyl)phosphine [French] [ACD/IUPAC Name]
Phosphorane, (3-methylbutyl)dioctyl-, oxide [ACD/Index Name]
1-[3-METHYLBUTYL(OCTYL)PHOSPHORYL]OCTANE
53521-41-8 [RN]
60049-54-9 [RN]
dioctylisopentylphosphine oxide
isoamyldioctylphosphine oxide
Isopentyldioctylphosphine oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2106520 [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: 464.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 234.6±20.1 °C
Index of Refraction: 1.444
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.62
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 695855.88
ACD/KOC (pH 5.5): 529231.50
ACD/LogD (pH 7.4): 7.99
ACD/BCF (pH 7.4): 695855.88
ACD/KOC (pH 7.4): 529231.50
Polar Surface Area: 27 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 399.7±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) =  8.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-006  (Modified Grain method)
    Subcooled liquid VP: 1.51E-005 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):  0.0006467
       log Kow used: 8.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.994E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.21  (KowWin est)
  Log Kaw used:  -0.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8004
   Biowin2 (Non-Linear Model)     :   0.8585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0344  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4287
   Biowin6 (MITI Non-Linear Model):   0.3608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1323
 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):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (Koawin est  ): 8.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.000189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.0149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3430 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.229E+004
      Log Koc:  4.794 

 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 = 1.648 (BCF = 44.44)
       log Kow used: 8.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.00514 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.106  hours
    Half-Life from Model Lake :      178.6  hours   (7.442 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.347           10.5         1000       
   Water     3.74            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.6            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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