ChemSpider 2D Image | O-{2-[(7-Aminoheptyl)amino]ethyl} dihydrogen phosphorothioate | C9H23N2O3PS

O-{2-[(7-Aminoheptyl)amino]ethyl} dihydrogen phosphorothioate

  • Molecular FormulaC9H23N2O3PS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5289322

More details:

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

Dihydrogénophosphorothioate de O-{2-[(7-aminoheptyl)amino]éthyle} [French] [ACD/IUPAC Name]
Ethanol, 2-[(7-aminoheptyl)amino]-, dihydrogen phosphorothioate (ester) [ACD/Index Name]
O-{2-[(7-Aminoheptyl)amino]ethyl} dihydrogen phosphorothioate [ACD/IUPAC Name]
O-{2-[(7-Aminoheptyl)amino]ethyl}dihydrogenphosphorothioat [German] [ACD/IUPAC Name]
120182-46-9 [RN]
2-[(7-AMINOHEPTYL)AMINO]ETHOXYPHOSPHONOTHIOIC ACID
Ethanethiol, 2-((7-aminoheptyl)amino)-, dihydrogen phosphorothioate (ester)
S-(2-((aminoheptyl)amino)ethyl)phosphorothiate
S-2-(7-Aminoheptylamino)ethylphosphorothiate
S-Ahep

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

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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  3538
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15031 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 :   1.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.424E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -14.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9265
   Biowin2 (Non-Linear Model)     :   0.8006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4192
   Biowin6 (MITI Non-Linear Model):   0.1211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4246
 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):  2.19E-006 Pa (1.64E-008 mm Hg)
  Log Koa (Koawin est  ): 16.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37 
       Octanol/air (Koa) model:  3.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.9481 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1018
      Log Koc:  3.008 

 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 = 0.850 (BCF = 7.08)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.066E+012  hours   (2.111E+011 days)
    Half-Life from Model Lake : 5.527E+013  hours   (2.303E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       9.75e-008       1.28         1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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