ChemSpider 2D Image | DIHYDROSAMIDIN | C21H24O7

DIHYDROSAMIDIN

  • Molecular FormulaC21H24O7
  • Average mass388.411 Da
  • Monoisotopic mass388.152191 Da
  • ChemSpider ID2118421

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

10-Acetoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl 3-methylbutanoate [ACD/IUPAC Name]
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 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-, 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
(10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbutanoate
10-(acetyloxy)-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl 3-methylbutanoate
10-acetoxy-8,8-dimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-9-yl 3-methylbutanoate
21311-66-0 [RN]
3-Methylbutyric acid [[9R,10R,(+)]-10-acetoxy-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00015447 [DBID]
MLS000105988 [DBID]
OD3R5Q8OVH [DBID]
SMR000102962 [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: 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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