ChemSpider 2D Image | 4-O-Carboxymethylascochlorin | C25H31ClO6

4-O-Carboxymethylascochlorin

  • Molecular FormulaC25H31ClO6
  • Average mass462.963 Da
  • Monoisotopic mass462.180908 Da
  • ChemSpider ID4943435

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2-Chlor-4-formyl-5-hydroxy-3-methyl-6-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-2,4-pentadien-1-yl}phenoxy)essigsäure [German] [ACD/IUPAC Name]
(2-Chloro-4-formyl-5-hydroxy-3-methyl-6-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-2,4-pentadien-1-yl}phenoxy)acetic acid [ACD/IUPAC Name]
(2-chloro-4-formyl-5-hydroxy-3-methyl-6-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dien-1-yl}phenoxy)acetic acid
4-O-Carboxymethylascochlorin
84435-25-6 [RN]
Acetic acid, 2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]-2,4-pentadien-1-yl]phenoxy]- [ACD/Index Name]
Acide (2-chloro-4-formyl-5-hydroxy-3-méthyl-6-{(2E,4E)-3-méthyl-5-[(1R,2R,6R)-1,2,6-triméthyl-3-oxocyclohexyl]-2,4-pentadién-1-yl}phénoxy)acétique [French] [ACD/IUPAC Name]
{2-Chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-((1R,2R,6R)-1,2,6-trimethyl-3-oxo-cyclohexyl)-penta-2,4-dienyl]-phenoxy}-acetic acid
2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxo-cyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I1BK0ZE06X [DBID]
UNII:I1BK0ZE06X [DBID]
UNII-I1BK0ZE06X [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 611.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 323.4±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 22.07
ACD/KOC (pH 5.5): 59.64
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 2.75
Polar Surface Area: 101 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 374.3±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) =  7.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-014  (Modified Grain method)
    Subcooled liquid VP: 5.15E-012 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):  0.008895
       log Kow used: 7.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.451E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.16  (KowWin est)
  Log Kaw used:  -11.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8820
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9703  (months      )
   Biowin4 (Primary Survey Model) :   3.4007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4981
   Biowin6 (MITI Non-Linear Model):   0.0412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8918
 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):  6.87E-010 Pa (5.15E-012 mm Hg)
  Log Koa (Koawin est  ): 19.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37E+003 
       Octanol/air (Koa) model:  2.65E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.3471 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.896 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5269
      Log Koc:  3.722 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.852E+010  hours   (1.605E+009 days)
    Half-Life from Model Lake : 4.203E+011  hours   (1.751E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00339         0.391        1000       
   Water     1.48            1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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