ChemSpider 2D Image | MFCD01119088 | C22H30N2O6

MFCD01119088

  • Molecular FormulaC22H30N2O6
  • Average mass418.483 Da
  • Monoisotopic mass418.210388 Da
  • ChemSpider ID4686053

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[3,5-Dihydroxy-2,2-dimethyl-4-(4-morpholinyl)-3,4-dihydro-2H-chromen-6-yl]-1-(4-morpholinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-[3,5-Dihydroxy-2,2-dimethyl-4-(4-morpholinyl)-3,4-dihydro-2H-chromen-6-yl]-1-(4-morpholinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[3,5-Dihydroxy-2,2-diméthyl-4-(4-morpholinyl)-3,4-dihydro-2H-chromén-6-yl]-1-(4-morpholinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-[3,4-dihydro-3,5-dihydroxy-2,2-dimethyl-4-(4-morpholinyl)-2H-1-benzopyran-6-yl]-1-(4-morpholinyl)-, (2E)- [ACD/Index Name]
MFCD01119088
(2E)-3-[3,5-dihydroxy-2,2-dimethyl-4-(morpholin-4-yl)-3,4-dihydro-2H-chromen-6-yl]-1-(morpholin-4-yl)prop-2-en-1-one
2,2-DI-ME-4(4-MORPHOLINYL)6-(3-(4-MORPHOLINYL)3-OXO-1-PROPENYL)-3,5-CHROMANEDIOL
3-(3,5-Dihydroxy-2,2-dimethyl-4-morpholin-4-yl-chroman-6-yl)-1-morpholin-4-yl-propenone

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

BAS 00674108 [DBID]
MLS000554484 [DBID]
SMR000171630 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 310.1±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 111.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.45
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 49.34
Polar Surface Area: 92 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 322.6±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-015  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  762.8
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.804E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -24.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0810
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8941  (months      )
   Biowin4 (Primary Survey Model) :   3.2347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1902
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6485
 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):  1.72E-010 Pa (1.29E-012 mm Hg)
  Log Koa (Koawin est  ): 24.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+004 
       Octanol/air (Koa) model:  4.15E+011 
   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 = 469.0350 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 471.6950 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   16.419 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   16.326 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  140.4
      Log Koc:  2.147 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.578E+023  hours   (6.575E+021 days)
    Half-Life from Model Lake : 1.721E+024  hours   (7.173E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.96e-014       0.536        1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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