Found 689 results

Search term: MF = 'C_{19}H_{22}O_{6}'

ChemSpider 2D Image | (2R,3S)-2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-3-chromanol | C19H22O6

(2R,3S)-2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-3-chromanol

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID158858
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol
(2R,3S)-2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-3-chromanol [ACD/IUPAC Name]
(2R,3S)-2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-3-chromanol [German] [ACD/IUPAC Name]
(2R,3S)-2-(3,4-Diméthoxyphényl)-5,7-diméthoxy-3-chromanol [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-ol, 2-(3,4-dimethoxyphenyl)-3,4-dihydro-5,7-dimethoxy-, (2R,3S)- [ACD/Index Name]
2H-1-Benzopyran-3-ol, 2-(3,4-dimethoxyphenyl)-3,4-dihydro-5,7-dimethoxy-, (2R-trans)-
(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychroman-3-ol
22425-55-4 [RN]
51079-25-5 [RN]
CATECHIN TETRAMETHYLETHER

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

DivK1c_006369 [DBID]
KBio1_001313 [DBID]
KBio2_000790 [DBID]
KBio2_003358 [DBID]
KBio2_005926 [DBID]
KBio3_001134 [DBID]
KBioGR_001976 [DBID]
KBioSS_000790 [DBID]
SDCCGMLS-0066490.P001 [DBID]
SPBio_000027 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 517.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 266.9±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.25
ACD/KOC (pH 5.5): 781.56
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.25
ACD/KOC (pH 7.4): 781.56
Polar Surface Area: 66 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 284.5±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-011  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  69.98
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.888E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -12.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4556
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2282  (months      )
   Biowin4 (Primary Survey Model) :   3.7945  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8087
   Biowin6 (MITI Non-Linear Model):   0.6964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0142
 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):  6.08E-007 Pa (4.56E-009 mm Hg)
  Log Koa (Koawin est  ): 15.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93 
       Octanol/air (Koa) model:  641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.4356 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.795E+004
      Log Koc:  4.254 

 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 = 1.535 (BCF = 34.28)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.465E+011  hours   (6.102E+009 days)
    Half-Life from Model Lake : 1.598E+012  hours   (6.657E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       9.46e-006       1.12         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement