ChemSpider 2D Image | (S,S)-Chiraphos | C28H28P2

(S,S)-Chiraphos

  • Molecular FormulaC28H28P2
  • Average mass426.469 Da
  • Monoisotopic mass426.166626 Da
  • ChemSpider ID8288775
  • defined stereocentres - 2 of 2 defined stereocentres


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(2S,3S)-(−)-2,3-Bis(diphenylphosphino)butane
(2S,3S)-(−)-Bis(diphenylphosphino)butane
(2S,3S)-2,3-Butandiylbis(diphenylphosphin) [German] [ACD/IUPAC Name]
(2S,3S)-2,3-Butanediylbis(diphenylphosphine) [ACD/IUPAC Name]
(2S,3S)-2,3-Butanediylbis(diphénylphosphine) [French] [ACD/IUPAC Name]
(2S,3S)-Butane-2,3-diylbis(diphenylphosphine)
(S,S)-Chiraphos
64896-28-2 [RN]
Phosphine, 1,1'-[(1S,2S)-1,2-dimethyl-1,2-ethanediyl]bis[1,1-diphenyl- [ACD/Index Name]
(2S,3S)-(−
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

259098_ALDRICH [DBID]

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

Density:
Boiling Point: 529.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 291.1±31.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.43
ACD/LogD (pH 5.5): 7.70
ACD/BCF (pH 5.5): 422426.38
ACD/KOC (pH 5.5): 370241.22
ACD/LogD (pH 7.4): 7.70
ACD/BCF (pH 7.4): 422426.38
ACD/KOC (pH 7.4): 370241.22
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) =  8.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-008 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):  0.0002522
       log Kow used: 8.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0065e-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 :   2.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.361E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.10  (KowWin est)
  Log Kaw used:  -8.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0569
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4928
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6906
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 17.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  3.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9063 E-12 cm3/molecule-sec
      Half-Life =     0.829 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.94E+008
      Log Koc:  8.468 

 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 = 3.300 (BCF = 1994)
       log Kow used: 8.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.875E+007  hours   (2.031E+006 days)
    Half-Life from Model Lake : 5.319E+008  hours   (2.216E+007 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       0.00655         19.9         1000       
   Water     1.61            900          1000       
   Soil      39.9            1.8e+003     1000       
   Sediment  58.5            8.1e+003     0          
     Persistence Time: 4.05e+003 hr




                    

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