ChemSpider 2D Image | N,5-Dimethyl-2-(1-piperazinyl)thieno[2,3-d]pyrimidin-4-amine | C12H17N5S

N,5-Dimethyl-2-(1-piperazinyl)thieno[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC12H17N5S
  • Average mass263.362 Da
  • Monoisotopic mass263.120453 Da
  • ChemSpider ID119718

More details:

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

N,5-Dimethyl-2-(1-piperazinyl)thieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N,5-Dimethyl-2-(1-piperazinyl)thieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N,5-Diméthyl-2-(1-pipérazinyl)thiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4-amine, N,5-dimethyl-2-(1-piperazinyl)- [ACD/Index Name]
2-piperazinyl-4-methylamino-5-methylthieno(2,3-d)pyrimidine
2-piperazinyl-4-methylamino-5-methylthieno[2,3-d]pyrimidine
87479-20-7 [RN]
n,5-dimethyl-2-(piperazin-1-yl)thieno[2,3-d]pyrimidin-4-amine
Thieno(2,3-d)pyrimidine, 2-piperazinyl-4-methylamino-5-methyl-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 498.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.2±31.5 °C
Index of Refraction: 1.677
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 17.10
Polar Surface Area: 81 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 203.5±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-008  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  1399
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55590 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.167E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -10.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3917
   Biowin2 (Non-Linear Model)     :   0.0402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1770  (months      )
   Biowin4 (Primary Survey Model) :   3.0461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1516
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3661
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 12.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  2.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.1369 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.074 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5156
      Log Koc:  3.712 

 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 = 1.249 (BCF = 17.74)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.607E+008  hours   (4.003E+007 days)
    Half-Life from Model Lake : 1.048E+010  hours   (4.367E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       7.58e-006       0.836        1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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