Found 1 result

Search term: 38533-61-8 (Found by approved synonym)
ChemSpider 2D Image | 2-Chloro-3-Nitro-6-Methoxypyridine | C6H5ClN2O3

2-Chloro-3-Nitro-6-Methoxypyridine

  • Molecular FormulaC6H5ClN2O3
  • Average mass188.568 Da
  • Monoisotopic mass187.998871 Da
  • ChemSpider ID2073912

More details:

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

253-989-8 [EINECS]
2-Chlor-6-methoxy-3-nitropyridin [German] [ACD/IUPAC Name]
2-Chloro-3-Nitro-6-Methoxypyridine
2-Chloro-6-methoxy-3-nitropyridine [ACD/IUPAC Name]
2-Chloro-6-méthoxy-3-nitropyridine [French] [ACD/IUPAC Name]
38533-61-8 [RN]
MFCD00130268 [MDL number]
Pyridine, 2-chloro-6-methoxy-3-nitro- [ACD/Index Name]
[38533-61-8] [RN]
1334170-68-1 [RN]
More...

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

C49909_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00155994 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 298.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 134.4±25.9 °C
Index of Refraction: 1.565
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.53
ACD/KOC (pH 5.5): 236.37
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.53
ACD/KOC (pH 7.4): 236.37
Polar Surface Area: 68 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 130.5±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00141  (Modified Grain method)
    Subcooled liquid VP: 0.00567 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):  588
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6485.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.950E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -4.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1477
   Biowin2 (Non-Linear Model)     :   0.0270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1340  (months      )
   Biowin4 (Primary Survey Model) :   3.3603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1483
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7684
 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):  0.756 Pa (0.00567 mm Hg)
  Log Koa (Koawin est  ): 6.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97E-006 
       Octanol/air (Koa) model:  5.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000143 
       Mackay model           :  0.000317 
       Octanol/air (Koa) model:  4.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1884 E-12 cm3/molecule-sec
      Half-Life =     9.001 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   108.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00023 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.6
      Log Koc:  2.351 

 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 = 0.688 (BCF = 4.874)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1147  hours   (47.78 days)
    Half-Life from Model Lake : 1.262E+004  hours   (526 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.93            216          1000       
   Water     33.1            1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 1.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement