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Search term: 1920-66-7 (Found by approved synonym)
ChemSpider 2D Image | Pyrazine, (chloromethyl)- | C4H3ClN4O2

Pyrazine, (chloromethyl)-

  • Molecular FormulaC4H3ClN4O2
  • Average mass174.545 Da
  • Monoisotopic mass173.994446 Da
  • ChemSpider ID67289

More details:

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

1920-66-7 [RN]
217-648-7 [EINECS]
2-Chlor-5-nitro-4-pyrimidinamin [German] [ACD/IUPAC Name]
2-Chloro-5-nitro-4-pyrimidinamine [French] [ACD/IUPAC Name]
2-Chloro-5-Nitro-4-Pyrimidinamine [ACD/IUPAC Name]
2-Chloro-5-nitropyrimidin-4-amine
4-Amino-2-chloro-5-nitropyrimidine
4-pyrimidinamine, 2-chloro-5-nitro- [ACD/Index Name]
MFCD00127771 [MDL number]
Pyrazine, (chloromethyl)-
More...

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

AI3-52033 [DBID]
CCRIS 4693 [DBID]
NSC40838 [DBID]
ZINC04243102 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 446.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.5±23.2 °C
Index of Refraction: 1.671
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.70
ACD/KOC (pH 5.5): 135.88
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.70
ACD/KOC (pH 7.4): 135.88
Polar Surface Area: 98 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 88.6±3.0 dyne/cm
Molar Volume: 102.0±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000133  (Modified Grain method)
    Subcooled liquid VP: 0.00108 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):  1.762e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.734E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -8.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0568
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1380
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1535
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 9.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  0.000371 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.0288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0096 E-12 cm3/molecule-sec
      Half-Life =  1112.636 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00121 (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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+007  hours   (4.883E+005 days)
    Half-Life from Model Lake : 1.279E+008  hours   (5.327E+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       0.000894        2.67e+004    1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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