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Search term: 2020674 (Found by CSID)
ChemSpider 2D Image | N-Cyano-N'-[2-(trifluoromethyl)phenyl]-1-pyrrolidinecarboximidamide | C13H13F3N4

N-Cyano-N'-[2-(trifluoromethyl)phenyl]-1-pyrrolidinecarboximidamide

  • Molecular FormulaC13H13F3N4
  • Average mass282.264 Da
  • Monoisotopic mass282.109222 Da
  • ChemSpider ID2020674

More details:

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

1-Pyrrolidinecarboximidamide, N-cyano-N'-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-Cyan-N'-[2-(trifluormethyl)phenyl]-1-pyrrolidincarboximidamid [German] [ACD/IUPAC Name]
N-Cyano-N'-[2-(trifluoromethyl)phenyl]-1-pyrrolidinecarboximidamide [ACD/IUPAC Name]
N-Cyano-N'-[2-(trifluorométhyl)phényl]-1-pyrrolidinecarboximidamide [French] [ACD/IUPAC Name]
N'-cyano-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboximidamide

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

Maybridge4_003975 [DBID]
ZINC03126839 [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: 358.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 170.5±30.7 °C
Index of Refraction: 1.557
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.40
ACD/KOC (pH 5.5): 322.14
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.40
ACD/KOC (pH 7.4): 322.14
Polar Surface Area: 51 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 216.0±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-006  (Modified Grain method)
    Subcooled liquid VP: 6.68E-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):  2981
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56340 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.008E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -6.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0927
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0624  (months      )
   Biowin4 (Primary Survey Model) :   3.1661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0363
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0257
 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):  0.00891 Pa (6.68E-005 mm Hg)
  Log Koa (Koawin est  ): 8.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000337 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8079 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.927E+004
      Log Koc:  4.466 

 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 = 0.856 (BCF = 7.172)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.435E+005  hours   (1.015E+004 days)
    Half-Life from Model Lake : 2.656E+006  hours   (1.107E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.0279          16.2         1000       
   Water     23.1            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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