ChemSpider 2D Image | S-(3-{[3-(Methylamino)propyl]amino}propyl) dihydrogen phosphorothioate | C7H19N2O3PS

S-(3-{[3-(Methylamino)propyl]amino}propyl) dihydrogen phosphorothioate

  • Molecular FormulaC7H19N2O3PS
  • Average mass242.276 Da
  • Monoisotopic mass242.085403 Da
  • ChemSpider ID90924

More details:

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

1-Propanethiol, 3-[[3-(methylamino)propyl]amino]-, dihydrogen phosphate (ester) [ACD/Index Name]
82147-31-7 [RN]
Dihydrogénophosphorothioate de S-(3-{[3-(méthylamino)propyl]amino}propyle) [French] [ACD/IUPAC Name]
S-(3-{[3-(Methylamino)propyl]amino}propyl) dihydrogen phosphorothioate [ACD/IUPAC Name]
S-(3-{[3-(Methylamino)propyl]amino}propyl)dihydrogenphosphorothioat [German] [ACD/IUPAC Name]
(3-{[3-(METHYLAMINO)PROPYL]AMINO}PROPYL)SULFANYLPHOSPHONIC ACID
1-Propanethiol, 3-((3-(methylamino)propyl)amino), dihydrogen phosphate (ester)
1-Propanethiol, 3-((3-(methylamino)propyl)amino), dihydrogen phosphate (ester) (9CI)
1-Propanethiol, 3-[[3- (methylamino)propyl]amino], dihydrogen phosphate (ester)
1-Propanethiol, 3-[[3-(methylamino)propyl]amino], dihydrogen phosphate (ester)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WR 151327 [DBID]
AIDS010086 [DBID]
AIDS-010086 [DBID]
NSC 335662 [DBID]
NSC335662 [DBID]
WR-151327 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±6.0 kJ/mol
Flash Point: 220.3±31.5 °C
Index of Refraction: 1.524
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -1.23
ACD/LogD (pH 5.5): -3.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 194.8±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-009  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  3.342e+005
       log Kow used: -0.12 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.326E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -17.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9399
   Biowin2 (Non-Linear Model)     :   0.8567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3549
   Biowin6 (MITI Non-Linear Model):   0.0801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2670
 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):  3.75E-006 Pa (2.81E-008 mm Hg)
  Log Koa (Koawin est  ): 16.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  2.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.9738 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  259.4
      Log Koc:  2.414 

 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: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.299E+015  hours   (1.791E+014 days)
    Half-Life from Model Lake : 4.689E+016  hours   (1.954E+015 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       9.35e-011       1.38         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

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