ChemSpider 2D Image | DIHYDROSAMIDIN | C21H24O7

DIHYDROSAMIDIN

  • Molecular FormulaC21H24O7
  • Average mass388.411 Da
  • Monoisotopic mass388.152191 Da
  • ChemSpider ID390650
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(9R,10R)-10-Acetoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl 3-methylbutanoate [ACD/IUPAC Name]
(9R,10R)-10-Acetoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (9R,10R)-10-acétoxy-8,8-diméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-9-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (9R,10R)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester [ACD/Index Name]
DIHYDROSAMIDIN
(±)-3,4,5-Trihydroxy-2,2-dimethyl-6-chromanacrylic acid ?-lactone 4-acetate 3-isovalerate
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate
21311-66-0 [RN]
4992-73-8 [RN]
6005-18-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09260 [DBID]
DivK1c_007012 [DBID]
KBio1_001956 [DBID]
KBio2_001994 [DBID]
KBio2_004562 [DBID]
KBio2_007130 [DBID]
KBio3_002581 [DBID]
KBioGR_002291 [DBID]
KBioSS_001994 [DBID]
SDCCGMLS-0066815.P001 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 477.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 206.9±28.8 °C
Index of Refraction: 1.560
Molar Refractivity: 99.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 403.35
ACD/KOC (pH 5.5): 2551.22
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 403.35
ACD/KOC (pH 7.4): 2551.22
Polar Surface Area: 88 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 307.2±5.0 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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-007 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):  2.38
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78832 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.663E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -9.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0331
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4912  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8979  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8829
   Biowin6 (MITI Non-Linear Model):   0.7738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3923
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 13.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  5.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6228 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.227 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.077E+004
      Log Koc:  4.317 

 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 = 2.168 (BCF = 147.3)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+008  hours   (7.742E+006 days)
    Half-Life from Model Lake : 2.027E+009  hours   (8.446E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.000367        3.32         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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