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Search term: 22536-66-9 (Found by approved synonym)
ChemSpider 2D Image | 2-Chloro-4-pyrimidinecarboxamide | C5H4ClN3O

2-Chloro-4-pyrimidinecarboxamide

  • Molecular FormulaC5H4ClN3O
  • Average mass157.558 Da
  • Monoisotopic mass157.004288 Da
  • ChemSpider ID216216

More details:

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

22536-66-9 [RN]
2-Chlor-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
2-Chloro-4-pyrimidinecarboxamide [ACD/IUPAC Name]
2-Chloro-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
2-Chloropyrimidine-4-carboxamide
4-Pyrimidinecarboxamide, 2-chloro- [ACD/Index Name]
??2-chloropyrimidine-4-carboxamide
[22536-66-9] [RN]
2-CHLORO-PYRIMIDINE-4-CARBOXYLIC ACID AMIDE
3-Thiophenecarbothioamide [ACD/Index Name] [ACD/IUPAC Name]
More...

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

NSC60802 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 454.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.8±21.2 °C
Index of Refraction: 1.596
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.90
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.90
Polar Surface Area: 69 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 106.5±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000474 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):  3630
       log Kow used: -0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.75e+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 :   8.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.690E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -10.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7003
   Biowin2 (Non-Linear Model)     :   0.8096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5902  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3926
   Biowin6 (MITI Non-Linear Model):   0.2468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3249
 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):  0.0632 Pa (0.000474 mm Hg)
  Log Koa (Koawin est  ): 10.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E-005 
       Octanol/air (Koa) model:  0.00631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00171 
       Mackay model           :  0.00378 
       Octanol/air (Koa) model:  0.335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0682 E-12 cm3/molecule-sec
      Half-Life =     5.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.267E+008  hours   (3.444E+007 days)
    Half-Life from Model Lake : 9.018E+009  hours   (3.758E+008 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       1.24e-005       124          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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