ChemSpider 2D Image | (9Z)-9-Octadecen-1-yl 4-(dimethylamino)benzoate | C27H45NO2

(9Z)-9-Octadecen-1-yl 4-(dimethylamino)benzoate

  • Molecular FormulaC27H45NO2
  • Average mass415.652 Da
  • Monoisotopic mass415.345032 Da
  • ChemSpider ID20141589
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z)-9-Octadecen-1-yl 4-(dimethylamino)benzoate [ACD/IUPAC Name]
(9Z)-9-Octadecen-1-yl-4-(dimethylamino)benzoat [German] [ACD/IUPAC Name]
280-959-1 [EINECS]
4-(Diméthylamino)benzoate de (9Z)-9-octadécén-1-yle [French] [ACD/IUPAC Name]
83817-59-8 [RN]
Benzoic acid, 4-(dimethylamino)-, (9Z)-9-octadecen-1-yl ester [ACD/Index Name]
Benzoic acid, 4-(dimethylamino)-, 9-octadecenyl ester, (Z)-
oleyl 4-(dimethylamino)benzoate
Oleyl4-(dimethylamino)benzoate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 521.1±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 126.1±19.0 °C
Index of Refraction: 1.509
Molar Refractivity: 131.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 11.13
ACD/LogD (pH 5.5): 9.94
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6108458.00
ACD/LogD (pH 7.4): 9.94
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6113409.50
Polar Surface Area: 30 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 439.5±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) =  10.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-007 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):  2.466e-006
       log Kow used: 10.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8724e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.053E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.53  (KowWin est)
  Log Kaw used:  -2.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6270
   Biowin2 (Non-Linear Model)     :   0.6914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5222
   Biowin6 (MITI Non-Linear Model):   0.3038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7623
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 13.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  3.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.4779 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 207.0779 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.643 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.620 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.194E+006
      Log Koc:  6.077 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.53 (estimated)

 Volatilization from Water:
    Henry LC:  6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.98  hours
    Half-Life from Model Lake :      410.7  hours   (17.11 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       0.0118          0.8          1000       
   Water     1.89            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.12e+003 hr




                    

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