ChemSpider 2D Image | Schradan | C8H24N4O3P2

Schradan

  • Molecular FormulaC8H24N4O3P2
  • Average mass286.249 Da
  • Monoisotopic mass286.132355 Da
  • ChemSpider ID8685

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

Schradan [ISO]
152-16-9 [RN]
205-801-0 [EINECS]
Bis[bisdimethylaminophosphonous] Anhydride
D77OYM46S1
Diphosphoramide, N,N,N',N',N'',N'',N''',N'''-octamethyl- [ACD/Index Name]
N,N,N',N',N'',N'',N''',N'''-Octamethyldiphosphoric tetraamid
N,N,N',N',N'',N'',N''',N'''-Octamethyldiphosphoric tetraamide [ACD/IUPAC Name]
N,N,N',N',N'',N'',N''',N'''-Octamethyldiphosphortetraamid [German] [ACD/IUPAC Name]
octamethyl pyrophosphoramide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ENT 17291 [DBID]
AI3-17291 [DBID]
AIDS124044 [DBID]
AIDS-124044 [DBID]
BRN 1801375 [DBID]
Caswell No. 610 [DBID]
ENT 17,291 [DBID]
EPA Pesticide Chemical Code 058601 [DBID]
HSDB 1744 [DBID]
NSC 8929 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1816.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 152169; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1748.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 152169; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri
      1769.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 152169; Active phase: DC-200; Carrier gas: N2; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Watts, R.R.; Storherr, R.W., Gas chromatography of organophosphorus pesticides: Retention times and response data on three columns, J. Ass. Offic. Anal. Chem, 52(3), 1969, 513-521.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 319.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 147.1±23.2 °C
Index of Refraction: 1.481
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -3.77
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.79
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.79
Polar Surface Area: 76 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 244.3±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) =  -1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000112  (Modified Grain method)
    MP  (exp database):  17 deg C
    BP  (exp database):  154 @ 2 mm Hg deg C
    VP  (exp database):  1.00E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.069e+005
       log Kow used: -1.01 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 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) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.946E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.01  (KowWin est)
  Log Kaw used:  -14.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6113
   Biowin2 (Non-Linear Model)     :   0.2581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1362
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1995
 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):  0.133 Pa (0.001 mm Hg)
  Log Koa (Koawin est  ): 13.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  9.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000812 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1184 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  799.9
      Log Koc:  2.903 

 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: -1.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+013  hours   (6.541E+011 days)
    Half-Life from Model Lake : 1.713E+014  hours   (7.136E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.86e-010       2.14         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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