ChemSpider 2D Image | (2R)-7-[3-(2-Chloro-4-isobutylphenoxy)propoxy]-2-ethyl-2-chromanecarboxylic acid | C25H31ClO5

(2R)-7-[3-(2-Chloro-4-isobutylphenoxy)propoxy]-2-ethyl-2-chromanecarboxylic acid

  • Molecular FormulaC25H31ClO5
  • Average mass446.964 Da
  • Monoisotopic mass446.186005 Da
  • ChemSpider ID8401127

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-7-[3-(2-Chlor-4-isobutylphenoxy)propoxy]-2-ethyl-2-chromancarbonsäure [German] [ACD/IUPAC Name]
(2R)-7-[3-(2-Chloro-4-isobutylphenoxy)propoxy]-2-ethyl-2-chromanecarboxylic acid [ACD/IUPAC Name]
(2R)-7-{3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy}-2-ethyl-3,4-dihydro-2H-chromene-2-carboxylic acid
2H-1-Benzopyran-2-carboxylic acid, 7-[3-[2-chloro-4-(2-methylpropyl)phenoxy]propoxy]-2-ethyl-3,4-dihydro-, (2R)- [ACD/Index Name]
Acide (2R)-7-[3-(2-chloro-4-isobutylphénoxy)propoxy]-2-éthyl-2-chromanecarboxylique [French] [ACD/IUPAC Name]
(R)-7-[3-(2-Chloro-4-isobutyl-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CHEMBL179622

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 308.0±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 121.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 215.76
ACD/KOC (pH 5.5): 353.44
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 10.94
ACD/KOC (pH 7.4): 17.92
Polar Surface Area: 65 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 379.1±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-011  (Modified Grain method)
    Subcooled liquid VP: 3.46E-009 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):  0.008312
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12827 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -7.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2670
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0070  (months      )
   Biowin4 (Primary Survey Model) :   3.2588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0107
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2194
 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):  4.61E-007 Pa (3.46E-009 mm Hg)
  Log Koa (Koawin est  ): 14.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5 
       Octanol/air (Koa) model:  49.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.3968 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.187 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.737499 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.825 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2324
      Log Koc:  3.366 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.344E+006  hours   (9.768E+004 days)
    Half-Life from Model Lake : 2.558E+007  hours   (1.066E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.00647         0.627        1000       
   Water     1.8             1.44e+003    1000       
   Soil      32.1            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

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