ChemSpider 2D Image | (R,R)-Me-DUPHOS | C18H28P2

(R,R)-Me-DUPHOS

  • Molecular FormulaC18H28P2
  • Average mass306.362 Da
  • Monoisotopic mass306.166626 Da
  • ChemSpider ID2016300

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(-)-1,2-Bis[(2R,5R)-2,5-dimethylphospholano]benzene
(−)-1,2-Bis[(2R,5R)-2,5-dimethylphospholano]benzene
(2R,2'R,5R,5'R)-2,2',5,5'-Tetramethyl-1,1'-(o-phenylene)diphospholane
(2R,5R,2'R,5'R)-1,1'-(1,2-Phenylen)bis(2,5-dimethylphospholan) [German] [ACD/IUPAC Name]
(2R,5R,2'R,5'R)-1,1'-(1,2-Phenylene)bis(2,5-dimethylphospholane) [ACD/IUPAC Name]
(2R,5R,2'R,5'R)-1,1'-(1,2-Phénylène)bis(2,5-diméthylphospholane) [French] [ACD/IUPAC Name]
(R,R)-Me-DUPHOS
(R,R)-Methyl-DUPHOS
147253-67-6 [RN]
MFCD00142336 [MDL number]
More...

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

H5W03D1HAQ [DBID]
UNII:H5W03D1HAQ [DBID]
UNII-H5W03D1HAQ [DBID]
14788_FLUKA [DBID]
665258_ALDRICH [DBID]

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

Density:
Boiling Point: 415.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 216.3±26.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2309.51
ACD/KOC (pH 5.5): 8896.17
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2309.51
ACD/KOC (pH 7.4): 8896.17
Polar Surface Area: 27 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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-005  (Modified Grain method)
    Subcooled liquid VP: 5.84E-005 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):  0.02643
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.556E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -4.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6017
   Biowin2 (Non-Linear Model)     :   0.2072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5221  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0361
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1862
 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):  0.00779 Pa (5.84E-005 mm Hg)
  Log Koa (Koawin est  ): 11.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000385 
       Octanol/air (Koa) model:  0.0562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0137 
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  0.818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3450 E-12 cm3/molecule-sec
      Half-Life =     0.866 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.294E+005
      Log Koc:  5.724 

 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 = 4.376 (BCF = 2.377e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2471  hours   (103 days)
    Half-Life from Model Lake :  2.71E+004  hours   (1129 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.218           20.8         1000       
   Water     2.46            900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  65.3            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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