ChemSpider 2D Image | Altretamine | C9H18N6


  • Molecular FormulaC9H18N6
  • Average mass210.279 Da
  • Monoisotopic mass210.159302 Da
  • ChemSpider ID2038

More details:

Featured data source

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

1,3,5-Triazine-2,4,6-triamine, N2,N2,N4,N4,N6,N6-hexamethyl- [ACD/Index Name]
211-428-4 [EINECS]
645-05-6 [RN]
altretamina [Spanish] [INN]
altretaminum [Latin]
Hexalen [Trade name]

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

4825 [DBID]
A0567/0026158 [DBID]
AI3-50852 [DBID]
AI3-61433 [DBID]
AIDS124133 [DBID]
AIDS-124133 [DBID]
BPBio1_001004 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      WHITE POWDER NIH Clinical Collection [SMR000058181]
    • Safety:

      22-36/37/38 LKT Labs [A4578]
      H302 H315 H319 H335 LKT Labs [A4578]
      L01XX03 Wikidata Q415242
      None LKT Labs [A4578]
      Xn LKT Labs [A4578]
    • Target Organs:

      DNA Alkylating TargetMol T1241
    • Compound Source:

      synthetic Microsource [01503065]
    • Bio Activity:

      Altretamine is an alkylating agent proposed as an antineoplastic. MedChem Express, HY-B0181
      Altretamine is an alkylating agent proposed as an antineoplastic. ;Target: DNA alkylatorAltretamine represents a useful alternative in patients who prefer oral treatment or when socioeconomic considerations are an important issue. Altretamine is an acceptable and apparently less toxic alternative to other cytotoxic drugs used for palliation of patients with recurrent epithelial ovarian cancer. The inter-hand intrapatient variability of the bioavailability of altretamine after oral administration represents an important drawback for effective clinical use of this drug. The variability appears to be mostly related to the first-pass effect and therefore may be overcome by intravenous administration of the drug. MedChem Express HY-B0181
      Cell Cycle/DNA Damage MedChem Express HY-B0181
      Cell Cycle/DNA Damage; MedChem Express HY-B0181
      DNA Alkylating TargetMol T1241
      DNA alkylator/crosslinker MedChem Express HY-B0181
      DNA Damage/DNA Repair TargetMol T1241
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 339.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.1±23.2 °C
Index of Refraction: 1.610
Molar Refractivity: 63.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 2.65
ACD/KOC (pH 5.5): 29.82
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 42.15
ACD/KOC (pH 7.4): 475.06
Polar Surface Area: 48 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 183.1±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) =  2.90
    Log Kow (Exper. database match) =  2.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-005  (Modified Grain method)
    MP  (exp database):  172-174 deg C
    Subcooled liquid VP: 0.00183 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):  180.5
       log Kow used: 2.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  91 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.495 mg/L
    Wat Sol (Exper. database match) =  91.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.461E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (exp database)
  Log Kaw used:  -6.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0412
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7242  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6228  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0487
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9442
 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):  0.244 Pa (0.00183 mm Hg)
  Log Koa (Koawin est  ): 8.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  0.000187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000444 
       Mackay model           :  0.000983 
       Octanol/air (Koa) model:  0.0148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2484 E-12 cm3/molecule-sec
      Half-Life =     1.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106
      Log Koc:  2.025 

 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 = 1.082 (BCF = 12.08)
       log Kow used: 2.73 (expkow database)

 Volatilization from Water:
    Henry LC:  1.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.936E+004  hours   (2057 days)
    Half-Life from Model Lake : 5.386E+005  hours   (2.244E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.0379          31.1         1000       
   Water     9.59            4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  0.141           3.89e+004    0          
     Persistence Time: 5.1e+003 hr


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