ChemSpider 2D Image | P,P-Bis(1-aziridinyl)-N-cyclohexylphosphinothioic amide | C10H20N3PS

P,P-Bis(1-aziridinyl)-N-cyclohexylphosphinothioic amide

  • Molecular FormulaC10H20N3PS
  • Average mass245.325 Da
  • Monoisotopic mass245.111557 Da
  • ChemSpider ID86905

More details:

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

Amide de P,P-bis(1-aziridinyl)-N-cyclohexylphosphinothioïque [French] [ACD/IUPAC Name]
P,P-Bis(1-aziridinyl)-N-cyclohexylphosphinothioamid [German] [ACD/IUPAC Name]
P,P-Bis(1-aziridinyl)-N-cyclohexylphosphinothioic amide [ACD/IUPAC Name]
P,P-Bis(aziridin-1-yl)-N-cyclohexylphosphinothioic amide
Phosphinothioic amide, P,P-bis(1-aziridinyl)-N-cyclohexyl- [ACD/Index Name]
3054-21-5 [RN]
5-20-01-00130 [Beilstein]
Hexafosfamid
hexaphosphamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL451261/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1346167 [DBID]
ENT 62488 [DBID]
NCIOpen2_003007 [DBID]
NSC 64347 [DBID]
NSC64347 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 343.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.4±23.2 °C
Index of Refraction: 1.614
Molar Refractivity: 67.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 11.18
ACD/KOC (pH 5.5): 175.72
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.28
ACD/KOC (pH 7.4): 256.02
Polar Surface Area: 60 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 193.3±5.0 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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000133  (Modified Grain method)
    Subcooled liquid VP: 0.000412 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):  206.4
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  775.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.080E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -7.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6308
   Biowin2 (Non-Linear Model)     :   0.3835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1723
   Biowin6 (MITI Non-Linear Model):   0.0719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2046
 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):  0.0549 Pa (0.000412 mm Hg)
  Log Koa (Koawin est  ): 10.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-005 
       Octanol/air (Koa) model:  0.00311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00197 
       Mackay model           :  0.00435 
       Octanol/air (Koa) model:  0.199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.2157 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.680 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.56
      Log Koc:  1.917 

 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 = 1.180 (BCF = 15.13)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+006  hours   (7.196E+004 days)
    Half-Life from Model Lake : 1.884E+007  hours   (7.85E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.00408         0.923        1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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