ChemSpider 2D Image | 2-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(diaminomethylene)guanidine | C9H9ClF3N5

2-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(diaminomethylene)guanidine

  • Molecular FormulaC9H9ClF3N5
  • Average mass279.650 Da
  • Monoisotopic mass279.049866 Da
  • ChemSpider ID376783

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

2-[2-Chlor-5-(trifluormethyl)phenyl]-1-(diaminomethylen)guanidin [German] [ACD/IUPAC Name]
2-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(diaminomethylene)guanidine [ACD/IUPAC Name]
2-[2-Chloro-5-(trifluorométhyl)phényl]-1-(diaminométhylène)guanidine [French] [ACD/IUPAC Name]
2-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-1-chloro-4-(trifluoromethyl)benzene
Guanidine, N''-[(E)-amino[[2-chloro-5-(trifluoromethyl)phenyl]imino]methyl]- [ACD/Index Name]
1-carbamimidamido-N-[2-chloro-5-(trifluoromethyl)phenyl]methanimidamide
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
36068-41-4 [RN]
36068-42-5 [RN]
CHEMBL219484
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42032079 [DBID]
NSC176856 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 432.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.2±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 58.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 6
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.57
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 1.44
    ACD/KOC (pH 7.4): 23.87
    Polar Surface Area: 103 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 172.2±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000123 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):  7584
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.210E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -13.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0884
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8616  (months      )
   Biowin4 (Primary Survey Model) :   3.0045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0369
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 14.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  25.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3024 E-12 cm3/molecule-sec
      Half-Life =    35.366 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.07E+004
      Log Koc:  4.610 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.739E+012  hours   (7.246E+010 days)
    Half-Life from Model Lake : 1.897E+013  hours   (7.905E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.45e-009       849          1000       
   Water     47.8            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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