ChemSpider 2D Image | (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL | C28H31NO4

(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL

  • Molecular FormulaC28H31NO4
  • Average mass445.550 Da
  • Monoisotopic mass445.225311 Da
  • ChemSpider ID3572095

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
(2R,3R,4S)-3-(4-Hydroxyphenyl)-4-methyl-2-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-6-chromanol [German] [ACD/IUPAC Name]
(2R,3R,4S)-3-(4-Hydroxyphenyl)-4-methyl-2-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}-6-chromanol [ACD/IUPAC Name]
(2R,3R,4S)-3-(4-Hydroxyphényl)-4-méthyl-2-{4-[2-(1-pyrrolidinyl)éthoxy]phényl}-6-chromanol [French] [ACD/IUPAC Name]
2H-1-Benzopyran-6-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-, (2R,3R,4S)- [ACD/Index Name]
(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-6-ol
(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}chroman-6-ol
CHEMBL181936
CM4
  • Miscellaneous

    • Chemical Class:

      A chromanol that is chroman-6-ol which is substituted at positions 2, 3, and 4 by <ital>p</ital>-(2-pyrrolidin-1-ylethoxy)phenyl, <ital>p</ital>-hydroxyphenyl, and methyl groups, respectively (the 2<s tereo>R</stereo>,3<stereo>R</stereo>,4<stereo>S</stereo> diastereoisomer). ChEBI CHEBI:41593
      A chromanol that is chroman-6-ol which is substituted at positions 2, 3, and 4 by p-(2-pyrrolidin-1-ylethoxy)phenyl, p-hydroxyphenyl, and methyl groups, respectively (the 2R,3R,4S diastereoisomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41593, CHEBI:41593

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

Density: 1.2±0.1 g/cm3
Boiling Point: 616.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 326.4±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 128.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 2.23
ACD/KOC (pH 5.5): 8.35
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 18.14
ACD/KOC (pH 7.4): 67.94
Polar Surface Area: 62 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 368.8±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-015  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.2219
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12697 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -16.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9349
   Biowin2 (Non-Linear Model)     :   0.8729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8066  (months      )
   Biowin4 (Primary Survey Model) :   3.0135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0600
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4083
 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):  2.35E-010 Pa (1.76E-012 mm Hg)
  Log Koa (Koawin est  ): 22.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+004 
       Octanol/air (Koa) model:  2.41E+010 
   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 = 273.5949 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.148 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.272E+007
      Log Koc:  7.515 

 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 = 4.208 (BCF = 1.613e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.116E+015  hours   (8.817E+013 days)
    Half-Life from Model Lake : 2.309E+016  hours   (9.619E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       1.2e-006        0.938        1000       
   Water     1.74            1.44e+003    1000       
   Soil      46              2.88e+003    1000       
   Sediment  52.3            1.3e+004     0          
     Persistence Time: 5.72e+003 hr

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