ChemSpider 2D Image | dCt | C18H28O4

dCt

  • Molecular FormulaC18H28O4
  • Average mass308.413 Da
  • Monoisotopic mass308.198761 Da
  • ChemSpider ID8049443

More details:

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

(4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate
205687-03-2 [RN]
4-Hydroxy-3-methoxybenzyl 8-methylnonanoate [ACD/IUPAC Name]
4-Hydroxy-3-methoxybenzyl-8-methylnonanoat [German] [ACD/IUPAC Name]
8-Méthylnonanoate de 4-hydroxy-3-méthoxybenzyle [French] [ACD/IUPAC Name]
dCt
Dihydrocapsiate
Nonanoic acid, 8-methyl-, (4-hydroxy-3-methoxyphenyl)methyl ester [ACD/Index Name]
Vanillyl 8-methylnonanoate
(4-hydroxy-3-methoxy-phenyl)methyl 8-methylnonanoate
More...

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

7931830 [DBID]
W2F7769AEU [DBID]
UNII:W2F7769AEU [DBID]
UNII-W2F7769AEU [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: 413.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 138.6±18.1 °C
Index of Refraction: 1.503
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3561.03
ACD/KOC (pH 5.5): 12128.30
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3533.75
ACD/KOC (pH 7.4): 12035.36
Polar Surface Area: 56 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 297.1±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-007  (Modified Grain method)
    Subcooled liquid VP: 2.88E-006 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):  0.3388
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-010  atm-m3/mole
   Group Method:   2.87E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -7.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0226
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6138
   Biowin6 (MITI Non-Linear Model):   0.6571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7244
 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):  0.000384 Pa (2.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00781 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.22 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3919 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.85E+004
      Log Koc:  4.267 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.098E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.228  days   
  Kb Half-Life at pH 7:       1.047  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.366 (BCF = 2324)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.583E+005  hours   (1.493E+004 days)
    Half-Life from Model Lake : 3.909E+006  hours   (1.629E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.0179          5.2          1000       
   Water     6.98            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  28.9            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

Click to predict properties on the Chemicalize site


Advertisement