ChemSpider 2D Image | p-dimethylinoctyl benzoate | C17H27NO2

p-dimethylinoctyl benzoate

  • Molecular FormulaC17H27NO2
  • Average mass277.402 Da
  • Monoisotopic mass277.204193 Da
  • ChemSpider ID39085

More details:

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

4-(Diméthylamino)benzoate d'octyle [French] [ACD/IUPAC Name]
58817-05-3 [RN]
Benzoic acid, 4-(dimethylamino)-, octyl ester [ACD/Index Name]
Octyl 4-(dimethylamino)benzoate [ACD/IUPAC Name]
OCTYL DIMETHYL P-AMINOBENZOIC ACID
Octyl p-Dimethylaminobenzoate
Octyl-4-(dimethylamino)benzoat [German] [ACD/IUPAC Name]
OCTYLDIMETHYL P-AMINOBENZOIC ACID
p-dimethylinoctyl benzoate
4-dimethylaminobenzoic acid octyl ester
More...

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

3X64HWP88S [DBID]
UNII:3X64HWP88S [DBID]
UNII-3X64HWP88S [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 387.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 124.1±14.0 °C
Index of Refraction: 1.516
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23782.76
ACD/KOC (pH 5.5): 47207.32
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23802.69
ACD/KOC (pH 7.4): 47246.88
Polar Surface Area: 30 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 280.9±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  0.1711
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41548 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]:  4.075E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -3.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.625
      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)    :   0.5258
   Biowin6 (MITI Non-Linear Model):   0.4180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8232
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 9.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.0765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3020 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2622
      Log Koc:  3.419 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.579E-004  L/mol-sec
  Kb Half-Life at pH 8:      85.151  years  
  Kb Half-Life at pH 7:     851.514  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.796 (BCF = 625)
       log Kow used: 5.84 (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:              91.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.104           1.94         1000       
   Water     8.91            360          1000       
   Soil      39.8            720          1000       
   Sediment  51.2            3.24e+003    0          
     Persistence Time: 872 hr

Click to predict properties on the Chemicalize site


Advertisement