ChemSpider 2D Image | Hexamethylphosphoramide | C6H18N3OP

Hexamethylphosphoramide

  • Molecular FormulaC6H18N3OP
  • Average mass179.200 Da
  • Monoisotopic mass179.118744 Da
  • ChemSpider ID12158

More details:



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

257-063-4 [EINECS]
51219-90-0 [RN]
hempa [French]
HEMPA
Hexamethylfosforamid [Czech]
Hexamethylphosphoramide [Wiki]
Hexamethylphosphoric Triamide
HMPA
N,N,N',N',N'',N''-Hexamethylphosphoric triamid
N,N,N',N',N'',N''-Hexamethylphosphoric triamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

52730_FLUKA [DBID]
AI3-50882 [DBID]
AIDS159841 [DBID]
AIDS-159841 [DBID]
CCRIS 332 [DBID]
ENT 50,882 [DBID]
ENT 50882 [DBID]
H11602_ALDRICH [DBID]
HSDB 2031 [DBID]
NSC 113131 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 233.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 94.7±18.7 °C
Index of Refraction: 1.464
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.13
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 38.11
Polar Surface Area: 37 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 173.5±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) =  -0.22
    Log Kow (Exper. database match) =  0.28
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0686  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  7.2 deg C
    BP  (exp database):  232.5 deg C
    VP  (exp database):  4.60E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.203e+004
       log Kow used: 0.28 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.050E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (exp database)
  Log Kaw used:  -9.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6622
   Biowin2 (Non-Linear Model)     :   0.6140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8032  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1815
   Biowin6 (MITI Non-Linear Model):   0.0737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3587
 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):  6.13 Pa (0.046 mm Hg)
  Log Koa (Koawin est  ): 9.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E-007 
       Octanol/air (Koa) model:  0.0016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-005 
       Mackay model           :  3.91E-005 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0888 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.17
      Log Koc:  1.494 

 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: 0.28 (expkow database)

 Volatilization from Water:
    Henry LC:  7.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+008  hours   (4.58E+006 days)
    Half-Life from Model Lake : 1.199E+009  hours   (4.997E+007 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       0.000166        2.85         1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr




                    

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