ChemSpider 2D Image | Latia luciferin | C15H24O2

Latia luciferin

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID4444143
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-2-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-buten-1-yl formate [ACD/IUPAC Name]
(1E)-2-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-buten-1-ylformiat [German] [ACD/IUPAC Name]
(1E)-2-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-butenyl formate
1-Buten-1-ol, 2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, formate, (1E)- [ACD/Index Name]
1-Buten-1-ol, 2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, formate, (E)-
21730-91-6 [RN]
Formiate de (1E)-2-méthyl-4-(2,6,6-triméthyl-1-cyclohexén-1-yl)-1-butén-1-yle [French] [ACD/IUPAC Name]
Latia luciferin
(1E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-enyl formate
(9E)-7,8-dihydro-10-apo-β-caroten-10-yl formate
More...

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

15DW906925 [DBID]
C02293 [DBID]
CHEBI:17269 [DBID]
UNII:15DW906925 [DBID]
  • Miscellaneous
    • Chemical Class:

      An apo carotenoid sesquiterpenoid that consists of a cylohexene ring substituted by methyl groups at positions 2, 6 and 6 and a (1<stereo>E</stereo>)-1-(formyloxy)-2-methylbut-1-en-4-yl group at posit ion 2. ChEBI CHEBI:17269
      An apo carotenoid sesquiterpenoid that consists of a cylohexene ring substituted by methyl groups at positions 2, 6 and 6 and a (1E)-1-(formyloxy)-2-methylbut-1-en-4-yl group at posit; ion 2. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17269
  • Gas Chromatography

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

Density: 0.9±0.1 g/cm3
Boiling Point: 313.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 128.8±23.4 °C
Index of Refraction: 1.469
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4965.60
ACD/KOC (pH 5.5): 15387.54
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4965.60
ACD/KOC (pH 7.4): 15387.54
Polar Surface Area: 26 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 254.8±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000863  (Modified Grain method)
    Subcooled liquid VP: 0.00234 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):  0.3627
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.400E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  0.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6253
   Biowin2 (Non-Linear Model)     :   0.8817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5862
   Biowin6 (MITI Non-Linear Model):   0.5553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0262
 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):  0.312 Pa (0.00234 mm Hg)
  Log Koa (Koawin est  ): 5.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-006 
       Octanol/air (Koa) model:  8.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000347 
       Mackay model           :  0.000769 
       Octanol/air (Koa) model:  7.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7791 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.118752 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.169 Min
   Fraction sorbed to airborne particulates (phi): 0.000558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1760
      Log Koc:  3.246 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.652E+001  L/mol-sec
  Kb Half-Life at pH 8:      11.654  hours  
  Kb Half-Life at pH 7:       4.856  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.708 (BCF = 5110)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.594  hours
    Half-Life from Model Lake :      146.3  hours   (6.096 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.60  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    72.42  percent
    Total to Air:               22.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0104          0.233        1000       
   Water     4.57            900          1000       
   Soil      51.1            1.8e+003     1000       
   Sediment  44.3            8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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