Found 75 results

Search term: MF = 'C_{14}H_{24}O_{7}'
ChemSpider 2D Image | (1R)-1-(2,2,5,5-Tetramethyltetrahydro-8aH-[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxin-8a-yl)-1,3-propanediol | C14H24O7

(1R)-1-(2,2,5,5-Tetramethyltetrahydro-8aH-[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxin-8a-yl)-1,3-propanediol

  • Molecular FormulaC14H24O7
  • Average mass304.336 Da
  • Monoisotopic mass304.152191 Da
  • ChemSpider ID350912

  • defined stereocentres - 1 of 5 defined stereocentres

More details:

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

(1R)-1-(2,2,5,5-Tetramethyltetrahydro-8aH-[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxin-8a-yl)-1,3-propandiol [German] [ACD/IUPAC Name]
(1R)-1-(2,2,5,5-Tetramethyltetrahydro-8aH-[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxin-8a-yl)-1,3-propanediol [ACD/IUPAC Name]
(1R)-1-(2,2,5,5-Tétraméthyltétrahydro-8aH-[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxin-8a-yl)-1,3-propanediol [French] [ACD/IUPAC Name]
2-Deoxy-4,5:6.8-di-O-isopropylidene-α-L-gulo-oct-4-ulo-4, 7-furanose
2-Deoxy-4,5:6.8-di-O-isopropylidene-α-L-gulo-oct-4-ulo-4,7-furanose

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

NCI60_036237 [DBID]
NSC700858 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 425.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±6.0 kJ/mol
Flash Point: 210.9±27.3 °C
Index of Refraction: 1.490
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.15
ACD/KOC (pH 5.5): 398.52
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.15
ACD/KOC (pH 7.4): 398.52
Polar Surface Area: 87 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 248.8±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  157.1
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2953e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -15.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3685
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1668  (months      )
   Biowin4 (Primary Survey Model) :   3.1585  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4461
   Biowin6 (MITI Non-Linear Model):   0.0519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6212
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 17.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  8.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6406 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.984 (BCF = 9.635)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.039E+013  hours   (3.766E+012 days)
    Half-Life from Model Lake : 9.861E+014  hours   (4.109E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       7.55e-010       2.93         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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