ChemSpider 2D Image | 2-Chloro-N-[3-cyano-4,5-dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-2-yl]acetamide | C14H18ClN3O2

2-Chloro-N-[3-cyano-4,5-dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-2-yl]acetamide

  • Molecular FormulaC14H18ClN3O2
  • Average mass295.765 Da
  • Monoisotopic mass295.108765 Da
  • ChemSpider ID4143362

More details:






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

2-Chlor-N-[3-cyan-4,5-dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-2-yl]acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-[3-cyano-4,5-dimethyl-1-(tetrahydro-2-furanylmethyl)-1H-pyrrol-2-yl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[3-cyano-4,5-diméthyl-1-(tétrahydro-2-furanylméthyl)-1H-pyrrol-2-yl]acétamide [French] [ACD/IUPAC Name]
2-chloro-N-[3-cyano-4,5-dimethyl-1-(tetrahydrofuran-2-ylmethyl)-1H-pyrrol-2-yl]acetamide
Acetamide, 2-chloro-N-[3-cyano-4,5-dimethyl-1-[(tetrahydro-2-furanyl)methyl]-1H-pyrrol-2-yl]- [ACD/Index Name]
2-Chloro-N-[3-(methylsulfonyl)phenyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)-1H-pyrrol-2-yl]acetamide
2-chloro-N-{3-cyano-4,5-dimethyl-1-[(oxolan-2-yl)methyl]-1H-pyrrol-2-yl}acetamide
852400-21-6 [RN]
MFCD06655396 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 526.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.1±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.48
ACD/KOC (pH 5.5): 302.19
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.48
ACD/KOC (pH 7.4): 302.19
Polar Surface Area: 67 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 224.6±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  27.19
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.405E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7745
   Biowin2 (Non-Linear Model)     :   0.8825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0774  (months      )
   Biowin4 (Primary Survey Model) :   3.3138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2864
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0159
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 16.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  2.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.1080 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.6
      Log Koc:  2.142 

 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 = 1.477 (BCF = 29.98)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.192E+011  hours   (2.997E+010 days)
    Half-Life from Model Lake : 7.846E+012  hours   (3.269E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       7.94e-008       1.16         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

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