ChemSpider 2D Image | 9-Decen-1-yl 10-undecenoate | C21H38O2

9-Decen-1-yl 10-undecenoate

  • Molecular FormulaC21H38O2
  • Average mass322.525 Da
  • Monoisotopic mass322.287170 Da
  • ChemSpider ID8743283

More details:

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

10-Undécénoate de 9-décén-1-yle [French] [ACD/IUPAC Name]
10-Undecenoic acid, 9-decen-1-yl ester [ACD/Index Name]
9-Decen-1-yl 10-undecenoate [ACD/IUPAC Name]
9-Decen-1-yl-10-undecenoat [German] [ACD/IUPAC Name]
10-UNDECENOIC ACID, 9-DECENYL ESTER
176533-70-3 [RN]
DEC-9-EN-1-YL UNDEC-10-ENOATE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 406.4±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 97.5±21.2 °C
Index of Refraction: 1.458
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 8.72
ACD/LogD (pH 5.5): 7.85
ACD/BCF (pH 5.5): 547743.06
ACD/KOC (pH 5.5): 445907.03
ACD/LogD (pH 7.4): 7.85
ACD/BCF (pH 7.4): 547743.06
ACD/KOC (pH 7.4): 445907.03
Polar Surface Area: 26 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 368.8±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) =  8.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-006  (Modified Grain method)
    Subcooled liquid VP: 4.29E-005 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):  0.0002097
       log Kow used: 8.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-002  atm-m3/mole
   Group Method:   5.60E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.94  (KowWin est)
  Log Kaw used:  -0.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7682
   Biowin2 (Non-Linear Model)     :   0.9247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9241
   Biowin6 (MITI Non-Linear Model):   0.9372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9826
 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):  0.00572 Pa (4.29E-005 mm Hg)
  Log Koa (Koawin est  ): 9.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000524 
       Octanol/air (Koa) model:  0.000327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0186 
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  0.0255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0485 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.733 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.124E+005
      Log Koc:  5.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.077E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.040  years  
  Kb Half-Life at pH 7:      20.398  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.652 (BCF = 4.488)
       log Kow used: 8.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.0056 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.02  hours
    Half-Life from Model Lake :      172.6  hours   (7.193 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0397          2.66         1000       
   Water     1.91            900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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