ChemSpider 2D Image | SPhos | C26H35O2P

SPhos

  • Molecular FormulaC26H35O2P
  • Average mass410.529 Da
  • Monoisotopic mass410.237457 Da
  • ChemSpider ID9444883

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

657408-07-6 [RN]
Dicyclohexyl(2',6'-dimethoxy-2-biphenylyl)phosphin [German] [ACD/IUPAC Name]
Dicyclohexyl(2',6'-dimethoxy-2-biphenylyl)phosphine [ACD/IUPAC Name]
Dicyclohexyl(2',6'-diméthoxy-2-biphénylyl)phosphine [French] [ACD/IUPAC Name]
Dicyclohexyl(2',6'-dimethoxybiphenyl-2-yl)phosphan
Dicyclohexyl(2',6'-dimethoxybiphenyl-2-yl)phosphane
Dicyclohexyl(2',6'-dimethoxybiphenyl-2-yl)phosphine
Phosphine, dicyclohexyl(2',6'-dimethoxy[1,1'-biphenyl]-2-yl)- [ACD/Index Name]
SPhos [Wiki]
S-PHOS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

638072_ALDRICH [DBID]

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

Density:
Boiling Point: 513.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 330.7±27.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 6.83
ACD/BCF (pH 5.5): 91276.02
ACD/KOC (pH 5.5): 123652.43
ACD/LogD (pH 7.4): 6.83
ACD/BCF (pH 7.4): 91276.02
ACD/KOC (pH 7.4): 123652.43
Polar Surface Area: 32 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) =  9.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-010  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  4.894e-005
       log Kow used: 9.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.194E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.05  (KowWin est)
  Log Kaw used:  -5.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8159
   Biowin2 (Non-Linear Model)     :   0.8423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1757  (months      )
   Biowin4 (Primary Survey Model) :   3.4097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1617
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7563
 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):  3.36E-006 Pa (2.52E-008 mm Hg)
  Log Koa (Koawin est  ): 14.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.4731 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.051E+006
      Log Koc:  6.957 

 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 = 1.998 (BCF = 99.53)
       log Kow used: 9.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.864E+004  hours   (1610 days)
    Half-Life from Model Lake : 4.217E+005  hours   (1.757E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0124          1.32         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.76e+003 hr




                    

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