ChemSpider 2D Image | 2-[(9Z)-9-Octadecen-1-yloxy]ethanol | C20H40O2

2-[(9Z)-9-Octadecen-1-yloxy]ethanol

  • Molecular FormulaC20H40O2
  • Average mass312.530 Da
  • Monoisotopic mass312.302826 Da
  • ChemSpider ID4516857
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(9Z)-9-Octadecen-1-yloxy]ethanol [ACD/IUPAC Name]
2-[(9Z)-9-Octadecen-1-yloxy]ethanol [German] [ACD/IUPAC Name]
2-[(9Z)-9-Octadécén-1-yloxy]éthanol [French] [ACD/IUPAC Name]
2-[(9Z)-octadec-9-en-1-yloxy]ethanol
9004-98-2 [RN]
Ethanol, 2-(9-octadecenyloxy)-, (Z)-
Ethanol, 2-[(9Z)-9-octadecen-1-yloxy]- [ACD/Index Name]
ethanol, 2-[(9Z)-9-octadecenyloxy]-
2-(9-OCTADECENYLOXY)ETHANOL (Z)
2-[(9Z)-9-Octadecenyloxy]ethanol
More...

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

Ahco 3998 [DBID]
Atmer 137 [DBID]
BRIJ 92 [DBID]
BRIJ 96 [DBID]
Brij 97 [DBID]
BRIJ 98 [DBID]
BRIJ 99 [DBID]
EL-620 [DBID]
EL-719 [DBID]
Emery 6802 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 416.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.4±6.0 kJ/mol
Flash Point: 158.1±18.2 °C
Index of Refraction: 1.463
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 7.56
ACD/BCF (pH 5.5): 330318.06
ACD/KOC (pH 5.5): 310474.09
ACD/LogD (pH 7.4): 7.56
ACD/BCF (pH 7.4): 330318.06
ACD/KOC (pH 7.4): 310474.09
Polar Surface Area: 29 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 356.2±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-008  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  0.02258
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-006  atm-m3/mole
   Group Method:   6.89E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.265E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -3.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5186
   Biowin2 (Non-Linear Model)     :   0.1304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9581  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7856  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7978
   Biowin6 (MITI Non-Linear Model):   0.8554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6091
 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):  3.83E-005 Pa (2.87E-007 mm Hg)
  Log Koa (Koawin est  ): 10.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0784 
       Octanol/air (Koa) model:  0.0224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.739 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  0.642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.3416 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.9416 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.332 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.235 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): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4396
      Log Koc:  3.643 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.999 (BCF = 997.7)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1504  hours   (62.67 days)
    Half-Life from Model Lake : 1.656E+004  hours   (689.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0437          1.18         1000       
   Water     3.99            360          1000       
   Soil      29.2            720          1000       
   Sediment  66.8            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form