ChemSpider 2D Image | N,N',N''-Trimethylphosphorothioic triamide | C3H12N3PS

N,N',N''-Trimethylphosphorothioic triamide

  • Molecular FormulaC3H12N3PS
  • Average mass153.186 Da
  • Monoisotopic mass153.048950 Da
  • ChemSpider ID72482

More details:

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

228-133-1 [EINECS]
6141-78-2 [RN]
N,N',N''-Trimethylphosphorothioic triamide [ACD/IUPAC Name]
N,N',N''-Trimethylphosphorothiotriamid [German] [ACD/IUPAC Name]
Phosphorothioic triamide, N,N',N''-trimethyl- [ACD/Index Name]
Triamide de N,N',N''-triméthylphosphorothioïque [French] [ACD/IUPAC Name]
bis(methylamino)thiophosphoryl-methyl-amine
EINECS 228-133-1
N-bis(methylamino)phosphinothioylmethanamine
Phosphorothioic triamide, N,N',N"-trimethyl-
More...

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

RM1LG8U4XI [DBID]
AI3-50915 [DBID]
UNII:RM1LG8U4XI [DBID]
UNII-RM1LG8U4XI [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 193.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 70.6±22.6 °C
Index of Refraction: 1.511
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -2.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.02
Polar Surface Area: 78 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 136.5±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.144  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.898e+005
       log Kow used: -0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6885e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -7.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6746
   Biowin2 (Non-Linear Model)     :   0.6971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2577
   Biowin6 (MITI Non-Linear Model):   0.1373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  17.9 Pa (0.134 mm Hg)
  Log Koa (Koawin est  ): 7.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-007 
       Octanol/air (Koa) model:  3.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-006 
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  0.000307 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 590.7944 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.035 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.817
      Log Koc:  0.945 

 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: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.323E+006  hours   (9.677E+004 days)
    Half-Life from Model Lake : 2.534E+007  hours   (1.056E+006 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       0.00653         0.434        1000       
   Water     39.8            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.073           3.24e+003    0          
     Persistence Time: 541 hr

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