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ChemSpider 2D Image | Citral | C10H16O

Citral

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID553578
  • Double-bond stereo - Double-bond stereo


More details:






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

Citral [Wiki]
(2E)-3,7-Dimethyl-2,6-octadienal [ACD/IUPAC Name]
(2E)-3,7-Dimethyl-2,6-octadienal [German] [ACD/IUPAC Name]
(2E)-3,7-Diméthyl-2,6-octadiénal [French] [ACD/IUPAC Name]
(2E)-3,7-dimethylocta-2,6-dienal
141-27-5 [RN]
2,3-dihydrocitral
2,6-Octadienal, 3,7-dimethyl-, (2E)- [ACD/Index Name]
205-476-5 [EINECS]
3,7-Dimethylocta-2,6-dienal
More...

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

758ZMW724E [DBID]
141-27-5 5392-40-5 [DBID]
141-27-5; 5392-40-5 [DBID]
27450_FLUKA [DBID]
AI3-01011 [DBID]
AI3-28519 [DBID]
AIDS032463 [DBID]
AIDS-032463 [DBID]
BRN 1721871 [DBID]
BRN 1721873 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 229.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.20
ACD/KOC (pH 5.5): 1179.03
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.20
ACD/KOC (pH 7.4): 1179.03
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 177.8±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0913  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-10 deg C
    BP  (exp database):  227 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  84.71
       log Kow used: 3.45 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1340 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1101 mg/L
    Wat Sol (Exper. database match) =  1340.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-004  atm-m3/mole
   Group Method:   4.35E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.159E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -1.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9597
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8851  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8247  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7831
   Biowin6 (MITI Non-Linear Model):   0.8640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6249
 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):  11.4 Pa (0.0858 mm Hg)
  Log Koa (Koawin est  ): 5.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-007 
       Octanol/air (Koa) model:  4.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.47E-006 
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  3.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.0296 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.182999 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.350 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.7
      Log Koc:  2.169 

 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 = 1.953 (BCF = 89.72)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.87  hours
    Half-Life from Model Lake :      298.4  hours   (12.43 days)

 Removal In Wastewater Treatment:
    Total removal:              13.86  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.64  percent
    Total to Air:                2.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0563          0.468        1000       
   Water     22.8            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.913           3.24e+003    0          
     Persistence Time: 446 hr




                    

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