Found 56 results

Search term: MF = 'C_{31}H_{30}O_{4}'
ChemSpider 2D Image | (2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol) | C31H30O4

(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol)

  • Molecular FormulaC31H30O4
  • Average mass466.568 Da
  • Monoisotopic mass466.214417 Da
  • ChemSpider ID496488

More details:

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

(-)-trans-α,α'-(2,2-dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol)
(2,2-Dimethyl-1,3-dioxolan-4,5-diyl)bis(diphenylmethanol) [German] [ACD/IUPAC Name]
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol) [ACD/IUPAC Name]
(2,2-Diméthyl-1,3-dioxolane-4,5-diyl)bis(diphénylméthanol) [French] [ACD/IUPAC Name]
{5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl}(diphenyl)methanol
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-α,α,α',α'-tetraphenyl- [ACD/Index Name]
((4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol)
(-)-2,3-O-Isopropylidene-1,1,4,4-tetrphenyl-L-threitol, TADDOL
(-)-Taddol
(+)-4,5-Bis[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolane
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 633.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 336.7±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 135.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.60
ACD/LogD (pH 5.5): 7.01
ACD/BCF (pH 5.5): 124236.38
ACD/KOC (pH 5.5): 154184.67
ACD/LogD (pH 7.4): 7.01
ACD/BCF (pH 7.4): 124234.74
ACD/KOC (pH 7.4): 154182.64
Polar Surface Area: 59 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 388.7±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-016  (Modified Grain method)
    Subcooled liquid VP: 1E-013 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):  0.0002141
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013843 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.463E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -12.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2087
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6024  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7143  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2801
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7972
 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):  1.33E-011 Pa (1E-013 mm Hg)
  Log Koa (Koawin est  ): 20.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+005 
       Octanol/air (Koa) model:  1.19E+008 
   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 =  89.2145 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.043E+004
      Log Koc:  4.018 

 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 = 3.591 (BCF = 3903)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.218E+011  hours   (1.341E+010 days)
    Half-Life from Model Lake : 3.511E+012  hours   (1.463E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00898         2.88         1000       
   Water     0.716           4.32e+003    1000       
   Soil      43.1            8.64e+003    1000       
   Sediment  56.2            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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