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Search term: MF = 'C_{9}H_{10}ClN_{3}O_{2}'
ChemSpider 2D Image | (E)-2-(2-Chloro-5-nitro-4-pyridinyl)-N,N-dimethylethenamine | C9H10ClN3O2

(E)-2-(2-Chloro-5-nitro-4-pyridinyl)-N,N-dimethylethenamine

  • Molecular FormulaC9H10ClN3O2
  • Average mass227.648 Da
  • Monoisotopic mass227.046158 Da
  • ChemSpider ID4828586

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-2-(2-Chlor-5-nitro-4-pyridinyl)-N,N-dimethylethenamin [German] [ACD/IUPAC Name]
(E)-2-(2-Chloro-5-nitro-4-pyridinyl)-N,N-dimethylethenamine [ACD/IUPAC Name]
(E)-2-(2-Chloro-5-nitro-4-pyridinyl)-N,N-diméthyléthénamine [French] [ACD/IUPAC Name]
142078-36-2 [RN]
Ethenamine, 2-(2-chloro-5-nitro-4-pyridinyl)-N,N-dimethyl-, (E)- [ACD/Index Name]
MFCD00229171 [MDL number]
(2-(2-CHLORO-5-NITRO-PYRIDIN-4-YL)-VINYL)-DIMETHYL-AMINE
(E)-2-(2-chloro-5-nitropyridin-4-yl)-N,N-dimethylethenamine
[(E)-2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine
[2-(2-chloro-5-nitropyridin-4-yl)ethenyl]dimethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 373.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 179.4±27.9 °C
Index of Refraction: 1.619
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 4.64
ACD/KOC (pH 5.5): 73.88
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.26
ACD/KOC (pH 7.4): 242.65
Polar Surface Area: 62 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 171.2±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000472 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):  1.016e+004
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.663E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -7.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2081
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8509  (months      )
   Biowin4 (Primary Survey Model) :   2.9388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2352
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7111
 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):  0.0629 Pa (0.000472 mm Hg)
  Log Koa (Koawin est  ): 8.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  0.000173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.0038 
       Octanol/air (Koa) model:  0.0136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.4002 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 106.9602 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.253 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.200 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2202
      Log Koc:  3.343 

 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 = 0.298 (BCF = 1.986)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+006  hours   (5.319E+004 days)
    Half-Life from Model Lake : 1.393E+007  hours   (5.803E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00648         2.29         1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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