ChemSpider 2D Image | (2,3-Dichlorophenyl)-N-(3-pyridinylmethyl)methanaminium | C13H13Cl2N2

(2,3-Dichlorophenyl)-N-(3-pyridinylmethyl)methanaminium

  • Molecular FormulaC13H13Cl2N2
  • Average mass268.161 Da
  • Monoisotopic mass267.045044 Da
  • ChemSpider ID5562859

  • Charge - Charge

More details:

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

(2,3-Dichlorophenyl)-N-(3-pyridinylmethyl)methanaminium [ACD/IUPAC Name]
(2,3-Dichlorophényl)-N-(3-pyridinylméthyl)méthanaminium [French] [ACD/IUPAC Name]
(2,3-Dichlorphenyl)-N-(3-pyridinylmethyl)methanaminium [German] [ACD/IUPAC Name]
3-Pyridinemethanaminium, N-[(2,3-dichlorophenyl)methyl]- [ACD/Index Name]

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

ZINC04413479 [DBID]

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

Density:
Boiling Point: 386.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 187.8±26.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 13.04
ACD/KOC (pH 5.5): 105.79
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 146.12
ACD/KOC (pH 7.4): 1185.52
Polar Surface Area: 30 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-006  (Modified Grain method)
    Subcooled liquid VP: 8.35E-005 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):  1.083e+004
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1502.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -8.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2548
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0059  (months      )
   Biowin4 (Primary Survey Model) :   3.1562  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1244
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1672
 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):  0.0111 Pa (8.35E-005 mm Hg)
  Log Koa (Koawin est  ): 11.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000269 
       Octanol/air (Koa) model:  0.0753 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00964 
       Mackay model           :  0.0211 
       Octanol/air (Koa) model:  0.858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2869 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.927E+004
      Log Koc:  4.773 

 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 = 1.600 (BCF = 39.84)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.228E+007  hours   (5.119E+005 days)
    Half-Life from Model Lake :  1.34E+008  hours   (5.584E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.0004          3.12         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.264           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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