ChemSpider 2D Image | Triamphos | C12H19N6OP

Triamphos

  • Molecular FormulaC12H19N6OP
  • Average mass294.293 Da
  • Monoisotopic mass294.135803 Da
  • ChemSpider ID13341

More details:






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

1031-47-6 [RN]
9I7U4X189B
Diamide P-(5-amino-3-phényl-1H-1,2,4-triazol-1-yl)-N,N,N',N'-tétraméthylphosphonique [French] [ACD/IUPAC Name]
P-(5-Amino-3-phenyl-1H-1,2,4-triazol-1-yl)-N,N,N',N'-tetramethylphosphondiamid [German] [ACD/IUPAC Name]
P-(5-Amino-3-phenyl-1H-1,2,4-triazol-1-yl)-N,N,N',N'-tetramethylphosphonic diamid
P-(5-Amino-3-phenyl-1H-1,2,4-triazol-1-yl)-N,N,N',N'-tetramethylphosphonic diamide [ACD/IUPAC Name]
Phosphonic diamide, P-(5-amino-3-phenyl-1H-1,2,4-triazol-1-yl)-N,N,N',N'-tetramethyl- [ACD/Index Name]
Triamiphos [BSI] [ISO] [Wiki]
Triamphos [BSI] [ISO] [Wiki]
[(5-amino-3-phenyl-1,2,4-triazol-1-yl)-dimethylamino-phosphoryl]-dimethyl-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-27223 [DBID]
BRN 0551608 [DBID]
Caswell No. 037A [DBID]
ENT 27,223 [DBID]
EPA Pesticide Chemical Code 237200 [DBID]
HSDB 6412 [DBID]
NSC 232670 [DBID]
NSC232670 [DBID]
WP 155 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2220.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 4 K/min; Start T: 200 C; End T: 290 C; CAS no: 1031476; Active phase: SE-30; Data type: Normal alkane RI; Authors: Krijgsman, W.; van de Kamp, C.G., Analysis of organophosphorus pesticides by capillary gas chromatography with flame photometric detection, J. Chromatogr., 117, 1976, 201-205.) NIST Spectra nist ri
      2229.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 1031476; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 471.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.1±24.0 °C
Index of Refraction: 1.638
Molar Refractivity: 79.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.83
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.84
Polar Surface Area: 90 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 221.6±7.0 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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-008  (Modified Grain method)
    MP  (exp database):  167.5 deg C
    Subcooled liquid VP: 5.46E-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):  9177
       log Kow used: 0.19 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  250 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  250.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.806E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -15.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5018
   Biowin2 (Non-Linear Model)     :   0.2178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2784
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0190
 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):  7.28E-005 Pa (5.46E-007 mm Hg)
  Log Koa (Koawin est  ): 15.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0412 
       Octanol/air (Koa) model:  1.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.598 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5466 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.39
      Log Koc:  1.453 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.533E+014  hours   (6.389E+012 days)
    Half-Life from Model Lake : 1.673E+015  hours   (6.97E+013 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       1.16e-009       4.04         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr




                    

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