ChemSpider 2D Image | MFCD00947106 | C17H16ClN5

MFCD00947106

  • Molecular FormulaC17H16ClN5
  • Average mass325.795 Da
  • Monoisotopic mass325.109436 Da
  • ChemSpider ID7973168

More details:

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

158942-98-4 [RN]
2-[1-(3-Chlorophenyl)cyclobutyl]-1-cyano-3-(3-pyridinyl)guanidine [ACD/IUPAC Name]
2-[1-(3-Chlorophényl)cyclobutyl]-1-cyano-3-(3-pyridinyl)guanidine [French] [ACD/IUPAC Name]
2-[1-(3-Chlorphenyl)cyclobutyl]-1-cyan-3-(3-pyridinyl)guanidin [German] [ACD/IUPAC Name]
Guanidine, N''-[1-(3-chlorophenyl)cyclobutyl]-N-cyano-N'-3-pyridinyl- [ACD/Index Name]
MFCD00947106
N-(1-(3-CHLOROPHENYL)CYCLOBUTYL)-N''-CYANO-N'-(3-PYRIDINYL)GUANIDINE
N-[1-(3-chlorophenyl)cyclobutyl]-N''-cyano-N'-(3-pyridinyl)guanidine
1-(1-(3-Chlorophenyl)cyclobutyl)-2-cyano-3-(pyridin-3-yl)guanidine
3N-[1-(3-chlorophenyl)cyclobutylamino(iminocyano)methyl]-3-pyridinamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 488.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.9±31.5 °C
Index of Refraction: 1.659
Molar Refractivity: 92.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 115.42
ACD/KOC (pH 5.5): 952.68
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.36
ACD/KOC (pH 7.4): 1298.87
Polar Surface Area: 73 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 251.0±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-009  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  4.161
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4810.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.410E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -12.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1622
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7113  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2496
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6607
 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):  2.79E-005 Pa (2.09E-007 mm Hg)
  Log Koa (Koawin est  ): 15.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  2.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.795 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3035 E-12 cm3/molecule-sec
      Half-Life =     0.869 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.912E+004
      Log Koc:  4.840 

 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 = 2.292 (BCF = 195.7)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.804E+010  hours   (2.001E+009 days)
    Half-Life from Model Lake :  5.24E+011  hours   (2.183E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       2.44e-007       20.9         1000       
   Water     4.17            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.33            3.89e+004    0          
     Persistence Time: 8.02e+003 hr

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