ChemSpider 2D Image | (−)-DIOP | C31H32O2P2

(−)-DIOP

  • Molecular FormulaC31H32O2P2
  • Average mass498.532 Da
  • Monoisotopic mass498.187744 Da
  • ChemSpider ID350240
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(−)-DIOP
(-)-1,4-Bis(diphenylphosphino)-1,4-dideoxy-2,3-O-isopropylidene-L-threitol
(−)-1,4-Bis(diphenylphosphino)-1,4-dideoxy-2,3-O-isopropylidene-L-threitol
(-)-1,4-Bis-(diphenylphosphino)-2,3-dihydroxy-2,3-O-isopropylidenebutane
(-)-diop
(R,R)-4,5-bis(diphenylphosphinomethyl)-2,2-dimethyl-1,3-dioxolane
(R,R)-DIOP
{[(4R,5R)-2,2-Dimethyl-1,3-dioxolan-4,5-diyl]dimethylen}bis(diphenylphosphin) [German] [ACD/IUPAC Name]
{[(4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl]bis(methylene)}bis(diphenylphosphine) [ACD/IUPAC Name]
{[(4R,5R)-2,2-Diméthyl-1,3-dioxolane-4,5-diyl]diméthylène}bis(diphénylphosphine) [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14822_FLUKA [DBID]
237655_ALDRICH [DBID]
NCI60_035589 [DBID]
NSC699410 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 590.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 390.9±23.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 9.08
ACD/LogD (pH 5.5): 7.55
ACD/BCF (pH 5.5): 319379.31
ACD/KOC (pH 5.5): 303079.41
ACD/LogD (pH 7.4): 7.55
ACD/BCF (pH 7.4): 319379.31
ACD/KOC (pH 7.4): 303079.41
Polar Surface Area: 46 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-013  (Modified Grain method)
    Subcooled liquid VP: 2.35E-010 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):  9.815e-005
       log Kow used: 8.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1173e-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 :   9.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.567E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.05  (KowWin est)
  Log Kaw used:  -12.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1439
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9560  (months      )
   Biowin4 (Primary Survey Model) :   2.9751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4116
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0768
 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):  3.13E-008 Pa (2.35E-010 mm Hg)
  Log Koa (Koawin est  ): 20.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.7 
       Octanol/air (Koa) model:  6.76E+007 
   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 =  33.9657 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.779 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    :  1.518E+007
      Log Koc:  7.181 

 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 = 3.375 (BCF = 2372)
       log Kow used: 8.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.311E+011  hours   (5.463E+009 days)
    Half-Life from Model Lake :  1.43E+012  hours   (5.96E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000139        7.56         1000       
   Water     1.16            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.23e+003 hr




                    

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