ChemSpider 2D Image | O-{2-[(3-Aminopropyl)amino]ethyl} dihydrogen phosphorothioate | C5H15N2O3PS

O-{2-[(3-Aminopropyl)amino]ethyl} dihydrogen phosphorothioate

  • Molecular FormulaC5H15N2O3PS
  • Average mass214.223 Da
  • Monoisotopic mass214.054092 Da
  • ChemSpider ID130840

More details:

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

Dihydrogénophosphorothioate de O-{2-[(3-aminopropyl)amino]éthyle} [French] [ACD/IUPAC Name]
Ethanol, 2-[(3-aminopropyl)amino]-, dihydrogen phosphorothioate (ester) [ACD/Index Name]
O-{2-[(3-Aminopropyl)amino]ethyl} dihydrogen phosphorothioate [ACD/IUPAC Name]
O-{2-[(3-Aminopropyl)amino]ethyl}dihydrogenphosphorothioat [German] [ACD/IUPAC Name]
S-ω-(3-Aminopropylamino)ethyl dihydrogen phosphorothioate
{2-[(3-aminopropyl)amino]ethoxy}phosphonothioic acid
112901-68-5 [RN]
2-(3-aminopropylamino)ethylphosphorothioic acid
2-[(3-aminopropyl)amino]ethoxyphosphonothioic acid
20537-88-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 404.5±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.8±6.0 kJ/mol
Flash Point: 198.4±30.4 °C
Index of Refraction: 1.567
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.66
ACD/LogD (pH 5.5): -4.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 157.0±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 4.26E-007 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):  3.418e+005
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -14.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9532
   Biowin2 (Non-Linear Model)     :   0.8990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7747  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3885
   Biowin6 (MITI Non-Linear Model):   0.1110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3206
 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):  5.68E-005 Pa (4.26E-007 mm Hg)
  Log Koa (Koawin est  ): 14.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0528 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.656 
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.2959 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.94
      Log Koc:  1.944 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.4E+013  hours   (5.834E+011 days)
    Half-Life from Model Lake : 1.527E+014  hours   (6.365E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.32e-009       1.32         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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