ChemSpider 2D Image | 5-Chloro-N,N-bis(cyanomethyl)-2-methoxybenzamide | C12H10ClN3O2

5-Chloro-N,N-bis(cyanomethyl)-2-methoxybenzamide

  • Molecular FormulaC12H10ClN3O2
  • Average mass263.680 Da
  • Monoisotopic mass263.046143 Da
  • ChemSpider ID736016

More details:

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

5-Chlor-N,N-bis(cyanmethyl)-2-methoxybenzamid [German] [ACD/IUPAC Name]
5-Chloro-N,N-bis(cyanomethyl)-2-methoxybenzamide [ACD/IUPAC Name]
5-Chloro-N,N-bis(cyanométhyl)-2-méthoxybenzamide [French] [ACD/IUPAC Name]
5-Chloro-N,N-bis-cyanomethyl-2-methoxy-benzamide
Benzamide, 5-chloro-N,N-bis(cyanomethyl)-2-methoxy- [ACD/Index Name]
(5-chloro-2-methoxyphenyl)-N,N-bis(cyanomethyl)carboxamide
335203-92-4 [RN]
MFCD02187684 [MDL number]

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

BAS 02256030 [DBID]
ZINC00373068 [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: 525.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.8±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 65.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 85.29
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.50
ACD/KOC (pH 7.4): 85.29
Polar Surface Area: 77 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 200.5±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-006 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):  4022
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -14.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3957
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1328  (months      )
   Biowin4 (Primary Survey Model) :   3.4541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5229
   Biowin6 (MITI Non-Linear Model):   0.1993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2699
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 14.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0082 E-12 cm3/molecule-sec
      Half-Life =     1.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  251.4
      Log Koc:  2.400 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.181E+013  hours   (4.921E+011 days)
    Half-Life from Model Lake : 1.288E+014  hours   (5.368E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.77e-009       32.1         1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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