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ChemSpider 2D Image | UV9702000 | C8H12N4

UV9702000

  • Molecular FormulaC8H12N4
  • Average mass164.208 Da
  • Monoisotopic mass164.106201 Da
  • ChemSpider ID80080

More details:






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

1-(2-Pyrimidinyl)piperazine
1-(2-Pyrimidyl)piperazine
2-(1-Piperazinyl)pyrimidin [German] [ACD/IUPAC Name]
2-(1-Piperazinyl)pyrimidine [ACD/IUPAC Name]
2-(1-Pipérazinyl)pyrimidine [French] [ACD/IUPAC Name]
2-(Piperazin-1-yl)pyrimidin
2-(piperazin-1-yl)pyrimidine
20980-22-7 [RN]
244-135-5 [EINECS]
2-piperazinopyrimidine
More...

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

H3B5B38F56 [DBID]
MFCD00040742 [DBID]
421235_ALDRICH [DBID]
BRN 0151178 [DBID]
CCRIS 4693 [DBID]
Maybridge1_004282 [DBID]
MJ 13653 [DBID]
SDCCGMLS-0065816.P001 [DBID]
UNII:H3B5B38F56 [DBID]
UNII-H3B5B38F56 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 328.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 152.1±30.7 °C
Index of Refraction: 1.551
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.20
Polar Surface Area: 41 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 144.2±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) =  0.35
    Log Kow (Exper. database match) =  0.49
       Exper. Ref:  Caccia,S et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000736  (Modified Grain method)
    Subcooled liquid VP: 0.00365 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):  2.544e+005
       log Kow used: 0.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.251E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (exp database)
  Log Kaw used:  -6.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6179
   Biowin2 (Non-Linear Model)     :   0.3927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2756
   Biowin6 (MITI Non-Linear Model):   0.1158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8278
 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):  0.487 Pa (0.00365 mm Hg)
  Log Koa (Koawin est  ): 6.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-006 
       Octanol/air (Koa) model:  8.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000223 
       Mackay model           :  0.000493 
       Octanol/air (Koa) model:  6.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.0234 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.07
      Log Koc:  1.557 

 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: 0.49 (expkow database)

 Volatilization from Water:
    Henry LC:  2.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.442E+004  hours   (1434 days)
    Half-Life from Model Lake : 3.756E+005  hours   (1.565E+004 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       0.111           2.09         1000       
   Water     49.5            900          1000       
   Soil      50.3            1.8e+003     1000       
   Sediment  0.0979          8.1e+003     0          
     Persistence Time: 691 hr




                    

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