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Search term: MF = 'C_{14}H_{14}Cl_{2}N_{2}O'

ChemSpider 2D Image | 3,5-Dichloro-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]benzamide | C14H14Cl2N2O

3,5-Dichloro-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]benzamide

  • Molecular FormulaC14H14Cl2N2O
  • Average mass297.180 Da
  • Monoisotopic mass296.048309 Da
  • ChemSpider ID1857709

More details:






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

3,5-Dichlor-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]benzamid [German] [ACD/IUPAC Name]
3,5-Dichloro-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]benzamide [ACD/IUPAC Name]
3,5-Dichloro-N-[(1,5-diméthyl-1H-pyrrol-2-yl)méthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dichloro-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]- [ACD/Index Name]

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

ZINC03371834 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 442.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 221.2±28.7 °C
Index of Refraction: 1.598
Molar Refractivity: 78.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1159.38
ACD/KOC (pH 5.5): 5432.14
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1159.38
ACD/KOC (pH 7.4): 5432.14
Polar Surface Area: 34 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 230.7±7.0 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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 8.04E-007 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):  3.426
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.952E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -9.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5060
   Biowin2 (Non-Linear Model)     :   0.1220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0002  (months      )
   Biowin4 (Primary Survey Model) :   3.2252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0057
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4722
 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):  0.000107 Pa (8.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  10.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.503 
       Mackay model           :  0.691 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.6014 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.597 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.17E+004
      Log Koc:  4.068 

 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 = 2.520 (BCF = 330.8)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+008  hours   (4.924E+006 days)
    Half-Life from Model Lake : 1.289E+009  hours   (5.372E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       9.27e-005       1.22         1000       
   Water     8.26            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.83            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

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