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ChemSpider 2D Image | 2-Chloro-5-nitropyridine | C5H3ClN2O2

2-Chloro-5-nitropyridine

  • Molecular FormulaC5H3ClN2O2
  • Average mass158.542 Da
  • Monoisotopic mass157.988312 Da
  • ChemSpider ID70680

More details:






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

2-Chlor-5-nitropyridin [German] [ACD/IUPAC Name]
2-Chloro-5-nitropyridine [ACD/IUPAC Name]
2-Chloro-5-nitropyridine [French] [ACD/IUPAC Name]
Pyridine, 2-chloro-5-nitro- [ACD/Index Name]
10320-42-0 [RN]
224-908-3 [EINECS]
2-chloro-5-nitro pyridine
2-chloro-5-nitro-pyridin
2-Chloro-5-nitro-pyridine
2-choro-5-nitropyridine
More...

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

25610_FLUKA [DBID]
AC-907/30002041 [DBID]
AI3-19230 [DBID]
AIDS167190 [DBID]
AIDS-167190 [DBID]
BRN 0120453 [DBID]
C61801_ALDRICH [DBID]
MFCD00006240 [DBID]
NSC 4468 [DBID]
NSC4468 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 256.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 109.0±21.8 °C
Index of Refraction: 1.587
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.23
ACD/KOC (pH 5.5): 157.35
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.23
ACD/KOC (pH 7.4): 157.35
Polar Surface Area: 59 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 106.4±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0153  (Modified Grain method)
    Subcooled liquid VP: 0.0335 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):  2345
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -4.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0300
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0502
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5745
 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):  4.47 Pa (0.0335 mm Hg)
  Log Koa (Koawin est  ): 5.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-007 
       Octanol/air (Koa) model:  8.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-005 
       Mackay model           :  5.37E-005 
       Octanol/air (Koa) model:  6.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0325 E-12 cm3/molecule-sec
      Half-Life =   328.807 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309
      Log Koc:  2.490 

 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 = 0.275 (BCF = 1.885)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      568.4  hours   (23.68 days)
    Half-Life from Model Lake :       6306  hours   (262.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.14            7.89e+003    1000       
   Water     42.7            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.0973          8.1e+003     0          
     Persistence Time: 726 hr




                    

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