ChemSpider 2D Image | Z-7-tetradecen-2-one | C14H26O

Z-7-tetradecen-2-one

  • Molecular FormulaC14H26O
  • Average mass210.356 Da
  • Monoisotopic mass210.198364 Da
  • ChemSpider ID9519800
  • Double-bond stereo - Double-bond stereo


More details:






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

(7Z)-7-Tetradecen-2-on [German] [ACD/IUPAC Name]
(7Z)-7-Tetradecen-2-one [ACD/IUPAC Name]
(7Z)-7-Tétradécén-2-one [French] [ACD/IUPAC Name]
(7Z)-Tetradec-7-en-2-one
(Z)-7-Tetradecen-2-one
146955-45-5 [RN]
7-Tetradecen-2-one, (7Z)- [ACD/Index Name]
Z-7-tetradecen-2-one
(Z)-tetradec-7-en-2-one

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

EF5954706T [DBID]
UNII:EF5954706T [DBID]
UNII-EF5954706T [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 310.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 114.3±8.9 °C
Index of Refraction: 1.448
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1973.28
ACD/KOC (pH 5.5): 7948.64
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1973.28
ACD/KOC (pH 7.4): 7948.64
Polar Surface Area: 17 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 250.4±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00882  (Modified Grain method)
    Subcooled liquid VP: 0.0092 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):  2.283
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-004  atm-m3/mole
   Group Method:   4.66E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -1.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7627
   Biowin2 (Non-Linear Model)     :   0.8041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0102  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7911  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6620
   Biowin6 (MITI Non-Linear Model):   0.7769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0542
 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):  1.23 Pa (0.0092 mm Hg)
  Log Koa (Koawin est  ): 6.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-006 
       Octanol/air (Koa) model:  5.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.83E-005 
       Mackay model           :  0.000196 
       Octanol/air (Koa) model:  4.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1099 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  78.7099 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.805 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.631 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): 0.000142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1743
      Log Koc:  3.241 

 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 = 2.113 (BCF = 129.8)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.000466 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.302  hours
    Half-Life from Model Lake :      157.6  hours   (6.568 days)

 Removal In Wastewater Treatment:
    Total removal:              77.68  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    73.37  percent
    Total to Air:                3.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.171           1.33         1000       
   Water     14.5            360          1000       
   Soil      70.5            720          1000       
   Sediment  14.8            3.24e+003    0          
     Persistence Time: 490 hr




                    

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