ChemSpider 2D Image | fotretamine | C14H28N9OP3

fotretamine

  • Molecular FormulaC14H28N9OP3
  • Average mass431.353 Da
  • Monoisotopic mass431.162964 Da
  • ChemSpider ID59216

More details:






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

2,2,4,4,6-pentakis(1-aziridinyl)-2,2,4,4,6,6-hexahydro-6-(4-morpholinyl)-1,3,5,2,4,6-triazatriphosphorine
2,2,4,4,6-Pentakis(1-aziridinyl)-6-(4-morpholinyl)-1,3,5,5,4λ5,6λ5-triazatriphosphinin [German] [ACD/IUPAC Name]
2,2,4,4,6-Pentakis(1-aziridinyl)-6-(4-morpholinyl)-1,3,5,5,4λ5,6λ5-triazatriphosphinine [ACD/IUPAC Name]
2,2,4,4,6-Pentakis(1-aziridinyl)-6-(4-morpholinyl)-1,3,5,5,4λ5,6λ5-triazatriphosphinine [French] [ACD/IUPAC Name]
2,2,4,4,6-pentakis(aziridin-1-yl)-6-(morpholin-4-yl)-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinine
37132-72-2 [RN]
7Z7670589C
fotretamina [Spanish] [INN]
fotretamine [INN]
fotrétamine [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5240 [DBID]
A2009/0084386 [DBID]
BRN 1057273 [DBID]
NCI60_001806 [DBID]
NSC 216135 [DBID]
NSC216135 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.023
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 66 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 145.0±7.0 dyne/cm
Molar Volume: 205.0±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1E-008 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):  44.98
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -22.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1948
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2373  (months      )
   Biowin4 (Primary Survey Model) :   3.2156  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2935
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1014
 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):  1.33E-006 Pa (1E-008 mm Hg)
  Log Koa (Koawin est  ): 24.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  8.05E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9558 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.226E+004
      Log Koc:  4.915 

 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 = 0.776 (BCF = 5.977)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+021  hours   (8.172E+019 days)
    Half-Life from Model Lake :  2.14E+022  hours   (8.915E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       6.04e-016       2.4          1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr




                    

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