ChemSpider 2D Image | Kinoprene | C18H28O2

Kinoprene

  • Molecular FormulaC18H28O2
  • Average mass276.414 Da
  • Monoisotopic mass276.208923 Da
  • ChemSpider ID4939178
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E)-3,7,11-Triméthyl-2,4-dodécadiénoate de 2-propyn-1-yle [French] [ACD/IUPAC Name]
(E,E)-3,7,11-Trimethyl-2,4-dodecadienoic acid 2-propynyl ester
2,4-Dodecadienoic acid, 3,7,11-trimethyl-, 2-propyn-1-yl ester, (2E,4E)- [ACD/Index Name]
2,4-Dodecadienoic acid, 3,7,11-trimethyl-, 2-propynyl ester, (E,E)-
2,4-Dodecadienoic acid, 3,7,11-trimethyl-, 2-propynyl ester, (E,E)- (9CI)
2-Propin-1-yl-(2E,4E)-3,7,11-trimethyl-2,4-dodecadienoat [German] [ACD/IUPAC Name]
2-Propyn-1-yl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate [ACD/IUPAC Name]
42588-37-4 [RN]
Kinoprene [BSI] [ISO]
kinoprène [French] [ISO]
More...

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

01U96G7D9J [DBID]
BRN 2108959 [DBID]
Caswell No. 714AA [DBID]
ENT 70531 [DBID]
EPA Pesticide Chemical Code 107501 [DBID]
LPI5QT2PNU [DBID]
XR 777 [DBID]
ZR 777 [DBID]
ZR-777 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1718.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 37882318; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 356.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 148.8±20.6 °C
Index of Refraction: 1.477
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 19069.25
ACD/KOC (pH 5.5): 40313.38
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 19069.25
ACD/KOC (pH 7.4): 40313.38
Polar Surface Area: 26 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 300.7±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000375  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  115.5 @ 0.04 mm Hg deg C
    VP  (exp database):  7.19E-06 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0524
       log Kow used: 6.45 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.22 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16408 mg/L
    Wat Sol (Exper. database match) =  5.22
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.603E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -1.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7901
   Biowin2 (Non-Linear Model)     :   0.9594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3995
   Biowin6 (MITI Non-Linear Model):   0.2897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2673
 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):  0.000959 Pa (7.19E-006 mm Hg)
  Log Koa (Koawin est  ): 8.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  2.8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.00223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.3414 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.487 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.225498 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.217 Min
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.188E+004
      Log Koc:  4.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.393E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.518  days   
  Kb Half-Life at pH 7:     335.183  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.264 (BCF = 1.838e+004)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.000604 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.308  hours
    Half-Life from Model Lake :      175.5  hours   (7.312 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0133          0.633        1000       
   Water     2.65            900          1000       
   Soil      33.8            1.8e+003     1000       
   Sediment  63.5            8.1e+003     0          
     Persistence Time: 2.56e+003 hr




                    

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