ChemSpider 2D Image | 3,4-dichlorobenzamil | C13H12Cl3N7O

3,4-dichlorobenzamil

  • Molecular FormulaC13H12Cl3N7O
  • Average mass388.640 Da
  • Monoisotopic mass387.016876 Da
  • ChemSpider ID102749

More details:

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

2-Pyrazinecarboxamide, 3,5-diamino-N-[(E)-amino[[(3,4-dichlorophenyl)methyl]imino]methyl]-6-chloro- [ACD/Index Name]
3,4-dichlorobenzamil
3,5-Diamino-6-chlor-N-[N'-(3,4-dichlorbenzyl)carbamimidoyl]-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3,5-Diamino-6-chloro-N-[N'-(3,4-dichlorobenzyl)carbamimidoyl]-2-pyrazinecarboxamide [ACD/IUPAC Name]
3,5-Diamino-6-chloro-N-[N'-(3,4-dichlorobenzyl)carbamimidoyl]-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
1166-01-4 [RN]
2-Pyrazinecarboxamide,3,5-diamino-6-chloro-N-[[[(3,4-dichlorophenyl)methyl]amino]iminomethyl]-
3' 4'-DICHLOROBENZAMIL
3',4'-Dichlorobenzamil
3',4'-Dichlorobenzamil hydrochloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Lopac-D-8190 [DBID]
NCGC00015373-01 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.757
Molar Refractivity: 90.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 339.35
ACD/KOC (pH 5.5): 2253.76
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 323.65
ACD/KOC (pH 7.4): 2149.47
Polar Surface Area: 145 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 72.3±7.0 dyne/cm
Molar Volume: 219.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-013  (Modified Grain method)
    Subcooled liquid VP: 8.22E-011 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):  2.839
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27637 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.161E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -21.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2421
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3964  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7797  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6454
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7879
 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):  1.1E-008 Pa (8.22E-011 mm Hg)
  Log Koa (Koawin est  ): 25.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  274 
       Octanol/air (Koa) model:  5.55E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.0104 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2676
      Log Koc:  3.427 

 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 = 2.098 (BCF = 125.3)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.498E+020  hours   (1.041E+019 days)
    Half-Life from Model Lake : 2.725E+021  hours   (1.136E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       1.56e-013       1.19         1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.71            3.89e+004    0          
     Persistence Time: 7.75e+003 hr

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