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ChemSpider 2D Image | thiotepa | C6H12N3PS

thiotepa

  • Molecular FormulaC6H12N3PS
  • Average mass189.218 Da
  • Monoisotopic mass189.048950 Da
  • ChemSpider ID5254

More details:






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

1,1',1"-phosphinothioylidynetrisaziridine
1,1',1''-phosphinothioylidynetrisaziridine
1,1',1''-Phosphorothioyltriaziridin [German] [ACD/IUPAC Name]
1,1',1''-Phosphorothioyltriaziridine [ACD/IUPAC Name]
1,1',1''-Phosphorothioyltriaziridine [French] [ACD/IUPAC Name]
200-135-7 [EINECS]
52-24-4 [RN]
Aziridine, 1,1',1''-phosphinothioylidynetris-
Aziridine, 1-[bis(1-aziridinyl)phosphinothioyl]- [ACD/Index Name]
Phosphorothioic tri(ethyleneamide)
More...

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

AI3-24916 [DBID]
AIDS112651 [DBID]
AIDS-112651 [DBID]
BRN 0145978 [DBID]
C07641 [DBID]
cbc 806495 [DBID]
CCRIS 586 [DBID]
D00583 [DBID]
DivK1c_000817 [DBID]
HSDB 3258 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Probable human carcinogen. May cause CNS damage. Note low LD50 values. , IPR-MUS LD50 18 mg kg-1, IPR-RAT LD50 8 mg kg-1, IVN-MKY LD50 2 mg kg-1, ORL-MUS LD50 38 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      45-46-28 Alfa Aesar H61778
      53-20-28-36/37-45-60 Alfa Aesar H61778
      6.1 Alfa Aesar H61778
      Danger Alfa Aesar H61778
      GHS07 Biosynth Q-201827
      H300-H340-H350 Alfa Aesar H61778
      H315; H319; H335 Biosynth Q-201827
      IRRITANT Matrix Scientific 058443
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201827
      P281-P301+P310-P308+P313-P321-P405-P501a Alfa Aesar H61778
      Safety glasses, gloves, good ventilation. Handle as a carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth Q-201827
    • Target Organs:

      DNA Alkylating TargetMol T1250
    • Compound Source:

      synthetic Microsource [01503324]
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-17574
      Cell Cycle/DNA Damage; MedChem Express HY-17574
      DNA TargetMol T1250
      DNA alkylator/crosslinker MedChem Express HY-17574
      DNA Damage/DNA Repair TargetMol T1250
      Thio-TEPA(Thioplex; Tiofosfamid) is an alkylating agent used to treat cancer, this molecule features tetrahedral phosphorus and is structurally akin to phosphate. MedChem Express
      Thio-TEPA(Thioplex; Tiofosfamid) is an alkylating agent used to treat cancer, this molecule features tetrahedral phosphorus and is structurally akin to phosphate.; IC50 value:; Target: DNA alkylator; Thiotepa has been previously used in the palliation of a wide variety of neoplastic diseases. MedChem Express HY-17574
      Thio-TEPA(Thioplex; Tiofosfamid) is an alkylating agent used to treat cancer, this molecule features tetrahedral phosphorus and is structurally akin to phosphate.;IC50 value:;Target: DNA alkylator;Thiotepa has been previously used in the palliation of a wide variety of neoplastic diseases. The more consistent results have been seen in: adenocarcinoma of the breast, adenocarcinoma of the ovary, superficial papillary carcinoma of the urinary bladder and for controlling intracavitary effusions secondary to diffuse or localized neoplastic diseases of various serosal cavities. MedChem Express HY-17574
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1522.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 52244; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 270.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 117.2±22.6 °C
Index of Refraction: 1.709
Molar Refractivity: 49.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 43.28
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 43.35
Polar Surface Area: 51 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 77.8±5.0 dyne/cm
Molar Volume: 125.8±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) =  0.61
    Log Kow (Exper. database match) =  0.53
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00941  (Modified Grain method)
    MP  (exp database):  51.5 deg C
    Subcooled liquid VP: 0.0165 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):  1.749e+004
       log Kow used: 0.53 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.9e+005 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19863 mg/L
    Wat Sol (Exper. database match) =  190000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (exp database)
  Log Kaw used:  -7.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6575
   Biowin2 (Non-Linear Model)     :   0.5798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7810  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2676
   Biowin6 (MITI Non-Linear Model):   0.1798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1160
 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):  2.2 Pa (0.0165 mm Hg)
  Log Koa (Koawin est  ): 8.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  7.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-005 
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  0.00572 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.2821 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.62
      Log Koc:  1.441 

 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: 0.53 (expkow database)

 Volatilization from Water:
    Henry LC:  2.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.846E+006  hours   (1.186E+005 days)
    Half-Life from Model Lake : 3.105E+007  hours   (1.294E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00645         3.55         1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 585 hr




                    

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