ChemSpider 2D Image | Padimate O | C17H27NO2

Padimate O

  • Molecular FormulaC17H27NO2
  • Average mass277.402 Da
  • Monoisotopic mass277.204193 Da
  • ChemSpider ID28343

More details:






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

Octyl dimethyl PABA
21245-02-3 [RN]
2-Ethylhexyl 4-(dimethylamino)benzoatato
2-Ethylhexyl 4-(dimethylamino)benzoate [ACD/IUPAC Name]
2-Ethylhexyl 4-dimethylaminobenzoate
2-Ethylhexyl p-Dimethylaminobenzoate
2-Ethylhexyl-4-(dimethylamino)benzoat [German] [ACD/IUPAC Name]
2-Ethylhexyl-4-dimethylaminobenzoate
2-ETHYLHEXYL-P-DIMETHYL-AMINOBENZOATE
4-(Diméthylamino)benzoate de 2-éthylhexyle [French] [ACD/IUPAC Name]
More...

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

437395_ALDRICH [DBID]
HSDB 7169 [DBID]
NCGC00090764-01 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar H54136
      36/37/38 Alfa Aesar H54136
      H315-H319-H335 Alfa Aesar H54136
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H54136
      Warning Alfa Aesar H54136
  • Gas Chromatography
    • Retention Index (Kovats):

      1954 (estimated with error: 89) NIST Spectra mainlib_229715
    • Retention Index (Linear):

      2198 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 120 C; End T: 325 C; End time: 5 min; CAS no: 21245023; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Tokuda, H.; Saitoh, E.; Kimura, Y.; Takano, S., Automated analysis of various compounds with a wide range of boiling points by capillary gas chromatgraphy based on retention indices, J. Chromatogr., 454, 1988, 109-120.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 382.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 121.7±14.0 °C
Index of Refraction: 1.514
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5023.09
ACD/KOC (pH 5.5): 15511.47
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5026.90
ACD/KOC (pH 7.4): 15523.22
Polar Surface Area: 30 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 281.2±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000178 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):  0.1977
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.536E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -3.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6928
   Biowin2 (Non-Linear Model)     :   0.9410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3767
   Biowin6 (MITI Non-Linear Model):   0.2192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1206
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 9.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.000881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.0658 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.9890 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2412
      Log Koc:  3.382 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.720E-004  L/mol-sec
  Kb Half-Life at pH 8:      59.046  years  
  Kb Half-Life at pH 7:     590.462  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.739 (BCF = 5486)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      244.9  hours   (10.2 days)
    Half-Life from Model Lake :       2811  hours   (117.1 days)

 Removal In Wastewater Treatment:
    Total removal:              90.88  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.108           1.93         1000       
   Water     9.56            360          1000       
   Soil      41.3            720          1000       
   Sediment  49.1            3.24e+003    0          
     Persistence Time: 841 hr




                    

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