ChemSpider 2D Image | 2-(2-Chloro-5-trifluoromethylphenylimino)imidazolidine | C10H9ClF3N3

2-(2-Chloro-5-trifluoromethylphenylimino)imidazolidine

  • Molecular FormulaC10H9ClF3N3
  • Average mass263.647 Da
  • Monoisotopic mass263.043701 Da
  • ChemSpider ID102699

More details:

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

1H-Imidazol-2-amine, N-[2-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro- [ACD/Index Name]
2-(2-Chloro-5-trifluoromethylphenylimino)imidazolidine
N-[2-Chlor-5-(trifluormethyl)phenyl]-4,5-dihydro-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
N-[2-Chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-amine [ACD/IUPAC Name]
N-[2-Chloro-5-(trifluorométhyl)phényl]-4,5-dihydro-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
(2-Chloro-5-trifluoromethyl-phenyl)-(4,5-dihydro-1H-imidazol-2-yl)-amine
(2-Chloro-5-trifluoromethyl-phenyl)-imidazolidin-2-ylidene-amine (St-587)
15327-37-4 [RN]
2-(2-chloro-5-trifluoromethylphenylimino) imidazolidine
MFCD02071781

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

ST 587 [DBID]
ST-587 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 293.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 131.5±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 57.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.10
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 6.94
ACD/KOC (pH 7.4): 84.53
Polar Surface Area: 36 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 174.1±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-007  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  277.7
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  532.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -8.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3146
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7620  (months      )
   Biowin4 (Primary Survey Model) :   2.9192  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1075
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3703
 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):  0.00188 Pa (1.41E-005 mm Hg)
  Log Koa (Koawin est  ): 10.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  0.00501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0545 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4578 E-12 cm3/molecule-sec
      Half-Life =     1.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5119
      Log Koc:  3.709 

 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 = 0.972 (BCF = 9.368)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.371E+006  hours   (2.238E+005 days)
    Half-Life from Model Lake : 5.859E+007  hours   (2.441E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.00125         27.1         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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