ChemSpider 2D Image | N-(4-(4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl)phenylsulfonyl)phosphoramidic acid | C16H14ClFN3O6PS

N-(4-(4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl)phenylsulfonyl)phosphoramidic acid

  • Molecular FormulaC16H14ClFN3O6PS
  • Average mass461.789 Da
  • Monoisotopic mass461.001343 Da
  • ChemSpider ID8066189

More details:






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

({4-[4-Chlor-5-(3-fluor-4-methoxyphenyl)-1H-imidazol-1-yl]phenyl}sulfonyl)phosphoramidsäure [German] [ACD/IUPAC Name]
({4-[4-Chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]phenyl}sulfonyl)phosphoramidic acid [ACD/IUPAC Name]
Acide ({4-[4-chloro-5-(3-fluoro-4-méthoxyphényl)-1H-imidazol-1-yl]phényl}sulfonyl)phosphoramidique [French] [ACD/IUPAC Name]
N-(4-(4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl)phenylsulfonyl)phosphoramidic acid
Phosphoramidic acid, P-[[4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]phenyl]sulfonyl]- [ACD/Index Name]
{4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]phenyl}sulfonylphosphoramidic acid

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

Density: 1.7±0.1 g/cm3
Boiling Point: 709.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±3.0 kJ/mol
Flash Point: 383.1±35.7 °C
Index of Refraction: 1.676
Molar Refractivity: 103.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -4.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 68.8±7.0 dyne/cm
Molar Volume: 275.1±7.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.39

 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):  11.33
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.250E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -21.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3328
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5070  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1067  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3768
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2312
 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  ): 23.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  7.83E+010 
   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 =  12.8291 E-12 cm3/molecule-sec
      Half-Life =     0.834 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.005 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    :  265
      Log Koc:  2.423 

 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 = 1.143 (BCF = 13.91)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.692E+019  hours   (2.788E+018 days)
    Half-Life from Model Lake : 7.301E+020  hours   (3.042E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       2.01e-013       20           1000       
   Water     14.2            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4.29e+003 hr




                    

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