ChemSpider 2D Image | NDCT | C17H26O4

NDCT

  • Molecular FormulaC17H26O4
  • Average mass294.386 Da
  • Monoisotopic mass294.183105 Da
  • ChemSpider ID7993357

More details:

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

(4-hydroxy-3-methoxyphenyl)methyl 7-methyloctanoate
220012-53-3 [RN]
4-Hydroxy-3-methoxybenzyl 7-methyloctanoate [ACD/IUPAC Name]
4-Hydroxy-3-methoxybenzyl-7-methyloctanoat [German] [ACD/IUPAC Name]
7-Méthyloctanoate de 4-hydroxy-3-méthoxybenzyle [French] [ACD/IUPAC Name]
MFCD28137841
NDCT
Nordihydrocapsiate
Octanoic acid, 7-methyl-, (4-hydroxy-3-methoxyphenyl)methyl ester [ACD/Index Name]
(4-hydroxy-3-methoxy-phenyl)methyl 7-methyloctanoate
More...

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

4S73H45T4T [DBID]
8272135 [DBID]
499862 Sigma-Aldrich [DBID]
UNII:4S73H45T4T [DBID]
UNII-4S73H45T4T [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: 399.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 135.7±17.2 °C
Index of Refraction: 1.505
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1663.24
ACD/KOC (pH 5.5): 7033.08
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1650.50
ACD/KOC (pH 7.4): 6979.19
Polar Surface Area: 56 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 280.6±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-007  (Modified Grain method)
    Subcooled liquid VP: 5.8E-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):  1.075
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-010  atm-m3/mole
   Group Method:   2.03E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -7.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0293
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7688  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6061
   Biowin6 (MITI Non-Linear Model):   0.6516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6984
 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):  0.000773 Pa (5.8E-006 mm Hg)
  Log Koa (Koawin est  ): 12.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00388 
       Octanol/air (Koa) model:  0.585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.123 
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9789 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.18 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.003E+004
      Log Koc:  4.001 

 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 = 2.988 (BCF = 973.1)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.949E+005  hours   (2.062E+004 days)
    Half-Life from Model Lake : 5.399E+006  hours   (2.249E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.014           5.35         1000       
   Water     9.39            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  13.5            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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