ChemSpider 2D Image | 2,4-Dichloro-5-nitropyrimidine | C4HCl2N3O2

2,4-Dichloro-5-nitropyrimidine

  • Molecular FormulaC4HCl2N3O2
  • Average mass193.976 Da
  • Monoisotopic mass192.944580 Da
  • ChemSpider ID454693

More details:

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

2,4-Dichlor-5-nitropyrimidin [German] [ACD/IUPAC Name]
2,4-Dichloro-5-nitropyrimidine [ACD/IUPAC Name]
2,4-Dichloro-5-nitropyrimidine [French] [ACD/IUPAC Name]
49845-33-2 [RN]
Pyrimidine, 2,4-dichloro-5-nitro- [ACD/Index Name]
[49845-33-2] [RN]
106261-48-7 [RN]
2, 4-dichloro-5-nitropyrimidine
2,4-DI CHLORO-5-NITRO PYRIMIDNE
2,4-dichloro-5- nitropyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00127867 [DBID]
658340_ALDRICH [DBID]
AC-907/25004262 [DBID]
CCRIS 4693 [DBID]
nchembio826-comp4 [DBID]
ZINC02023569 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      28-32 °C Indofine [08-597]
      28-32 °C Alfa Aesar
      28-32 °C Manchester Organics T18395
      30 °C Jean-Claude Bradley Open Melting Point Dataset 1447
      28-32 °C Alfa Aesar H27644
      28-32 °C Oakwood
      28-32 °C Sigma-Aldrich ALDRICH-658340
      28-32 °C Oakwood 040476

    • Experimental Boiling Point:

      0.9 deg C / 0.5 mm (191.3624 °C / 760 mmHg) Alfa Aesar
      0.9 deg C / 0.5 mmHg (191.3624 °C / 760 mmHg) Manchester Organics T18395
      0.9 °C / 0.5 mm (191.3624 °C / 760 mmHg) Alfa Aesar H27644
      0.9 °C / 0.5 mmHg (191.3624 °C / 760 mmHg) Sigma-Aldrich ALDRICH-658340
      0.9 °C / 0.5 mm (191.3624 °C / 760 mmHg) Oakwood 040476
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H27644
      26-37-60 Alfa Aesar H27644
      36/37/38 Alfa Aesar H27644
      H315-H319-H335 Alfa Aesar H27644
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27644
      Warning Alfa Aesar H27644
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27644

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

Density: 1.7±0.1 g/cm3
Boiling Point: 325.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 150.8±22.3 °C
Index of Refraction: 1.611
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.18
ACD/KOC (pH 5.5): 79.69
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.18
ACD/KOC (pH 7.4): 79.69
Polar Surface Area: 72 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 111.6±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00124  (Modified Grain method)
    Subcooled liquid VP: 0.00548 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):  2441
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1784.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -4.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0147
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1877  (months      )
   Biowin4 (Primary Survey Model) :   3.1288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0320
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2780
 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):  0.731 Pa (0.00548 mm Hg)
  Log Koa (Koawin est  ): 5.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-006 
       Octanol/air (Koa) model:  1.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000148 
       Mackay model           :  0.000328 
       Octanol/air (Koa) model:  1.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0017 E-12 cm3/molecule-sec
      Half-Life =  6243.282 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.38
      Log Koc:  1.743 

 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 = 0.106 (BCF = 1.277)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2045  hours   (85.21 days)
    Half-Life from Model Lake : 2.243E+004  hours   (934.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.38            1.5e+005     1000       
   Water     46.3            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 955 hr

Click to predict properties on the Chemicalize site


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