ChemSpider 2D Image | Palifosfamide | C4H11Cl2N2O2P

Palifosfamide

  • Molecular FormulaC4H11Cl2N2O2P
  • Average mass221.022 Da
  • Monoisotopic mass219.993515 Da
  • ChemSpider ID90740

More details:






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

31645-39-3 [RN]
9003
Acide N,N'-bis(2-chloroéthyl)phosphorodiamidique [French] [ACD/IUPAC Name]
N,N'-Bis(2-chlorethyl)phosphorodiamidsäure [German] [ACD/IUPAC Name]
N,N'-Bis(2-chloroethyl)phosphorodiamidic acid [ACD/IUPAC Name]
palifosfamida [Spanish] [INN]
palifosfamide [French] [INN]
Palifosfamide [INN] [USAN]
palifosfamidum [Latin] [INN]
Phosphorodiamidic acid, N,N'-bis(2-chloroethyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6A4U6NN813 [DBID]
ZIO-201 [DBID]
NCI60_002493 [DBID]
NSC 297900 [DBID]
NSC297900 [DBID]
UNII:6A4U6NN813 [DBID]
UNII-6A4U6NN813 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-14798
      Cell Cycle/DNA Damage; MedChem Express HY-14798
      DNA alkylator/crosslinker MedChem Express HY-14798
      Palifosfamide (ZIO-201) is the functional active metabolite of ifosfamide (IFOS), a bi-functional DNA alkylator being investigated as a potential therapy for the treatment of soft tissue sarcoma (STS) . MedChem Express http://www.medchemexpress.com/inolitazone-dihydrochloride.html
      Palifosfamide (ZIO-201) is the functional active metabolite of ifosfamide (IFOS), a bi-functional DNA alkylator being investigated as a potential therapy for the treatment of soft tissue sarcoma (STS). MedChem Express HY-14798
      Palifosfamide (ZIO-201) is the functional active metabolite of ifosfamide (IFOS), a bi-functional DNA alkylator being investigated as a potential therapy for the treatment of soft tissue sarcoma (STS). ;IC50 Value: 0.5-1.5mg/ml [1];Target: DNA alkylator;In vitro: Palifosfamide lysine was cytotoxic against all the cell lines tested with the IC(50) ranging from 0.5 to 1.5 microg/ml except for OS222, which had an IC(50) of 7 microg/ml [1].;In vivo: Dose response, route and schedule of administration, and interaction with docetaxel or doxorubicin were investigated in NCr-nu/nu mice bearing established orthotopic mammary MX-1 tumor xenografts. Oral activity was investigated in P388-1 leukemia in CD2F1 mice. Oral and intraperitoneal bioavailabilities were compared in Sprague-Dawley rats. Stabilized palifosfamide administered by optimized regimens suppressed MX-1 tumor growth (P<0.05) by greater than 80% with 17% complete antitumor responses and up to three-fold increase in time to thre MedChem Express HY-14798

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

Density: 1.4±0.1 g/cm3
Boiling Point: 341.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.3±6.0 kJ/mol
Flash Point: 160.4±30.7 °C
Index of Refraction: 1.498
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -2.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 156.6±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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-007  (Modified Grain method)
    Subcooled liquid VP: 3.38E-006 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):  3.457e+004
       log Kow used: -0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7049e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.596E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -11.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4195
   Biowin2 (Non-Linear Model)     :   0.0211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2544
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9107
 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):  0.000451 Pa (3.38E-006 mm Hg)
  Log Koa (Koawin est  ): 11.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00666 
       Octanol/air (Koa) model:  0.178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.194 
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2672 E-12 cm3/molecule-sec
      Half-Life =     1.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.53
      Log Koc:  1.649 

 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: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.638E+010  hours   (1.099E+009 days)
    Half-Life from Model Lake : 2.877E+011  hours   (1.199E+010 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       5.76e-007       35.3         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr




                    

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