ChemSpider 2D Image | 5468 | C18H20NO3PS

5468

  • Molecular FormulaC18H20NO3PS
  • Average mass361.395 Da
  • Monoisotopic mass361.090149 Da
  • ChemSpider ID48253

More details:






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

[4-(1,3-Benzothiazol-2-yl)benzyl]phosphonate de diéthyle [French] [ACD/IUPAC Name]
5468
75889-62-2 [RN]
D41WS786UL
Diethyl [4-(1,3-benzothiazol-2-yl)benzyl]phosphonate [ACD/IUPAC Name]
Diethyl-[4-(1,3-benzothiazol-2-yl)benzyl]phosphonat [German] [ACD/IUPAC Name]
fostedil
Phosphonic acid, P-[[4-(2-benzothiazolyl)phenyl]methyl]-, diethyl ester [ACD/Index Name]
(4-Benzothiazol-2-yl-benzyl)-phosphonic acid diethyl ester
(p-(2-Benzothiazolyl)benzyl)phosphonic acid diethyl ester
More...

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

A 53986 [DBID]
BRN 3626546 [DBID]
KB 944 [DBID]
KB-944 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 512.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 263.5±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 550.35
ACD/KOC (pH 5.5): 3186.76
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 550.36
ACD/KOC (pH 7.4): 3186.81
Polar Surface Area: 86 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 290.7±3.0 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) =  4.04
    Log Kow (Exper. database match) =  3.50
       Exper. Ref:  Sangster (1993)

 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):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  5.42
       log Kow used: 3.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  36 mg/L (22 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4845 mg/L
    Wat Sol (Exper. database match) =  36.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (exp database)
  Log Kaw used:  -10.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5755
   Biowin2 (Non-Linear Model)     :   0.1069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2533
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0419
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 13.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  20 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8501 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8519
      Log Koc:  3.930 

 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 = 1.995 (BCF = 98.86)
       log Kow used: 3.50 (expkow database)

 Volatilization from Water:
    Henry LC:  9.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+009  hours   (4.897E+007 days)
    Half-Life from Model Lake : 1.282E+010  hours   (5.342E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       7.64e-005       4.6          1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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