ChemSpider 2D Image | (4E)-4-Undecenal | C11H20O

(4E)-4-Undecenal

  • Molecular FormulaC11H20O
  • Average mass168.276 Da
  • Monoisotopic mass168.151413 Da
  • ChemSpider ID4446478
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-Undecenal [ACD/IUPAC Name]
(4E)-4-Undecenal [German] [ACD/IUPAC Name]
(4E)-4-Undécénal [French] [ACD/IUPAC Name]
(E)-4-Undecenal
4-Undecenal, (4E)- [ACD/Index Name]
68820-35-9 [RN]
VH3U7 &&trans or E Form [WLN]
(E)-4-undecen-1-al
160321-33-5 [RN]

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

P8DLC679QJ [DBID]
LMFA06000066 [DBID]
UNII:P8DLC679QJ [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 237.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 95.5±7.8 °C
Index of Refraction: 1.443
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 647.56
ACD/KOC (pH 5.5): 3580.28
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 647.56
ACD/KOC (pH 7.4): 3580.28
Polar Surface Area: 17 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 201.0±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0454  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.27
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-004  atm-m3/mole
   Group Method:   3.54E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.514E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -1.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0605
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1480  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0707  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9816
   Biowin6 (MITI Non-Linear Model):   0.9705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5962
 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):  5.8 Pa (0.0435 mm Hg)
  Log Koa (Koawin est  ): 5.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-007 
       Octanol/air (Koa) model:  8.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-005 
       Mackay model           :  4.14E-005 
       Octanol/air (Koa) model:  6.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.3682 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.9682 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.452 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.337 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): 3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  370
      Log Koc:  2.568 

 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 = 1.410 (BCF = 25.71)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000354 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.469  hours
    Half-Life from Model Lake :      146.6  hours   (6.109 days)

 Removal In Wastewater Treatment:
    Total removal:              39.80  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    29.97  percent
    Total to Air:                9.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.182           1.22         1000       
   Water     17.7            360          1000       
   Soil      79.7            720          1000       
   Sediment  2.46            3.24e+003    0          
     Persistence Time: 427 hr




                    

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