ChemSpider 2D Image | O-Cyclopentyl S-[2-(dimethylamino)ethyl] methylphosphonothioate | C10H22NO2PS

O-Cyclopentyl S-[2-(dimethylamino)ethyl] methylphosphonothioate

  • Molecular FormulaC10H22NO2PS
  • Average mass251.326 Da
  • Monoisotopic mass251.110886 Da
  • ChemSpider ID147028

More details:

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

Méthylphosphonothioate de O-cyclopentyle et de S-[2-(diméthylamino)éthyle] [French] [ACD/IUPAC Name]
O-Cyclopentyl S-[2-(dimethylamino)ethyl] methylphosphonothioate [ACD/IUPAC Name]
O-Cyclopentyl-S-[2-(dimethylamino)ethyl]-methylphosphonothioat [German] [ACD/IUPAC Name]
Phosphonothioic acid, methyl-, O-cyclopentyl S-(2-(dimethylamino)ethyl) ester, (S)-
Phosphonothioic acid, P-methyl-, O-cyclopentyl S-[2-(dimethylamino)ethyl] ester [ACD/Index Name]
22925-95-7 [RN]
CDAMP
O-Cyclopentyl-S-diethylaminoethyl methylphosphonothioate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 321.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 148.4±28.4 °C
Index of Refraction: 1.495
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.52
Polar Surface Area: 65 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 38.4±5.0 dyne/cm
Molar Volume: 228.7±5.0 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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000158  (Modified Grain method)
    Subcooled liquid VP: 0.000424 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):  1.161e+004
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3659e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.500E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -7.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4226
   Biowin2 (Non-Linear Model)     :   0.0582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1971  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0710
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8661
 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):  0.0565 Pa (0.000424 mm Hg)
  Log Koa (Koawin est  ): 9.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-005 
       Octanol/air (Koa) model:  0.000329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00191 
       Mackay model           :  0.00423 
       Octanol/air (Koa) model:  0.0256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.0254 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  441.3
      Log Koc:  2.645 

 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 = 0.481 (BCF = 3.025)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+006  hours   (6.258E+004 days)
    Half-Life from Model Lake : 1.638E+007  hours   (6.827E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00664         1.77         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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