ChemSpider 2D Image | NSC 266642 | C6H12N3P

NSC 266642

  • Molecular FormulaC6H12N3P
  • Average mass157.153 Da
  • Monoisotopic mass157.076889 Da
  • ChemSpider ID126202

More details:

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

1,3,5-triaza-7-phosphaadamantane
1,3,5-Triaza-7-phosphatricyclo[3.3.1.13,7]decan [German] [ACD/IUPAC Name]
1,3,5-Triaza-7-phosphatricyclo[3.3.1.13,7]decane [ACD/Index Name] [ACD/IUPAC Name]
1,3,5-Triaza-7-phosphatricyclo[3.3.1.13,7]décane [French] [ACD/IUPAC Name]
1,3,5-Triaza-7-phosphatricyclo[3.3.1.13.7]decane
53597-69-6 [RN]
7-phospha-1,3,5-triazaadamantane
MFCD00154905 [MDL number]
NSC 266642
1,3, 5-Triaza-9-phospha-adamantane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PTA [DBID]
NSC266642 [DBID]

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

Density:
Boiling Point: 232.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 94.4±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.43
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.15
ACD/KOC (pH 7.4): 38.30
Polar Surface Area: 23 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0734  (Modified Grain method)
    Subcooled liquid VP: 0.139 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):  1e+006
       log Kow used: -2.82 (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 :   1.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.82  (KowWin est)
  Log Kaw used:  -5.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0569
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0875  (months      )
   Biowin4 (Primary Survey Model) :   2.7570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1085
   Biowin6 (MITI Non-Linear Model):   0.0427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1086
 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):  18.5 Pa (0.139 mm Hg)
  Log Koa (Koawin est  ): 2.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-007 
       Octanol/air (Koa) model:  4.75E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-006 
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  3.8E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.4036 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.889 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129
      Log Koc:  2.111 

 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: -2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3844  hours   (160.2 days)
    Half-Life from Model Lake : 4.204E+004  hours   (1752 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0701          0.896        1000       
   Water     57.6            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 665 hr

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