ChemSpider 2D Image | 2-(2-Chlorophenyl)-1-(diaminomethylene)guanidine | C8H10ClN5

2-(2-Chlorophenyl)-1-(diaminomethylene)guanidine

  • Molecular FormulaC8H10ClN5
  • Average mass211.652 Da
  • Monoisotopic mass211.062469 Da
  • ChemSpider ID27570

More details:

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

1-(2-chlorophenyl)-3-(diaminomethylidene)guanidine
2-(2-Chlorophenyl)-1-(diaminomethylene)guanidine [ACD/IUPAC Name]
2-(2-Chlorophényl)-1-(diaminométhylène)guanidine [French] [ACD/IUPAC Name]
2-(2-Chlorphenyl)-1-(diaminomethylen)guanidin [German] [ACD/IUPAC Name]
Guanidine, N''-[(E)-amino[(2-chlorophenyl)imino]methyl]- [ACD/Index Name]
(3,3-diamino-1-imino-2-azaprop-2-enyl)(2-chlorophenyl)amine
1-(2-chlorophenyl)biguanide
1-(2-Chlorophenyl)biguanide hydrochloride
137588-53-5 [RN]
19579-44-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/04772048 [DBID]
Maybridge1_006916 [DBID]
NSC44456 [DBID]
NSC49304 [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: 431.9±47.0 °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: 215.0±29.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 53.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 6
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): -1.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.29
    Polar Surface Area: 103 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 62.0±7.0 dyne/cm
    Molar Volume: 141.9±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) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000148 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):  1.192e+005
       log Kow used: -0.58 (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 :   6.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.439E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -14.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.1179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1215
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  0.0197 Pa (0.000148 mm Hg)
  Log Koa (Koawin est  ): 13.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000152 
       Octanol/air (Koa) model:  24.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00546 
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5047 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5703
      Log Koc:  3.756 

 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: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+013  hours   (5.477E+011 days)
    Half-Life from Model Lake : 1.434E+014  hours   (5.975E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       9.12e-010       3.98         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


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