ChemSpider 2D Image | [(1R)-1-{[(4'-Methoxy-4-biphenylyl)sulfonyl]amino}-2-methylpropyl]phosphonic acid | C17H22NO6PS

[(1R)-1-{[(4'-Methoxy-4-biphenylyl)sulfonyl]amino}-2-methylpropyl]phosphonic acid

  • Molecular FormulaC17H22NO6PS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5254604
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID
[(1R)-1-{[(4'-Methoxy-4-biphenylyl)sulfonyl]amino}-2-methylpropyl]phosphonic acid [ACD/IUPAC Name]
[(1R)-1-{[(4'-Methoxy-4-biphenylyl)sulfonyl]amino}-2-methylpropyl]phosphonsäure [German] [ACD/IUPAC Name]
Acide [(1R)-1-{[(4'-méthoxy-4-biphénylyl)sulfonyl]amino}-2-méthylpropyl]phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, [(1R)-1-[[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino]-2-methylpropyl]- [ACD/Index Name]
[(1R)-1-{[4-(4-methoxyphenyl)benzene]sulfonamido}-2-methylpropyl]phosphonic acid
FIN
α-arylsulfonylamino phosphonate 1R

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  23.67
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -16.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6893
   Biowin2 (Non-Linear Model)     :   0.3978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3152
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3198
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 18.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  1.11E+006 
   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 =  42.1087 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.048 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    :  302.6
      Log Koc:  2.481 

 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 = 1.208 (BCF = 16.13)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.178E+014  hours   (2.991E+013 days)
    Half-Life from Model Lake : 7.831E+015  hours   (3.263E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       4.55e-008       6.1          1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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