ChemSpider 2D Image | 2-[2-Chloro-5-(methylsulfanyl)phenyl]-1-methyl-1-[3-(methylsulfanyl)phenyl]guanidine | C16H18ClN3S2

2-[2-Chloro-5-(methylsulfanyl)phenyl]-1-methyl-1-[3-(methylsulfanyl)phenyl]guanidine

  • Molecular FormulaC16H18ClN3S2
  • Average mass351.917 Da
  • Monoisotopic mass351.063080 Da
  • ChemSpider ID167230

More details:






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

160754-76-7 [RN]
2-[2-Chlor-5-(methylsulfanyl)phenyl]-1-methyl-1-[3-(methylsulfanyl)phenyl]guanidin [German] [ACD/IUPAC Name]
2-[2-Chloro-5-(methylsulfanyl)phenyl]-1-methyl-1-[3-(methylsulfanyl)phenyl]guanidine [ACD/IUPAC Name]
2-[2-Chloro-5-(méthylsulfanyl)phényl]-1-méthyl-1-[3-(méthylsulfanyl)phényl]guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[2-chloro-5-(methylthio)phenyl]-N-methyl-N-[3-(methylthio)phenyl]- [ACD/Index Name]
(E)-2-[2-chloro-5-(methylsulfanyl)phenyl]-1-methyl-1-[3-(methylsulfanyl)phenyl]guanidine
19809-02-0 [RN]
3-(2-Chloro-5-(methylthio)phenyl)-1-methyl-1-(3-(methylthio)phenyl)guanidine
CHEMBL41306
CNS 5161
More...

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

58S83M36V6 [DBID]
CNS-5161 [DBID]
UNII:58S83M36V6 [DBID]
UNII-58S83M36V6 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 529.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.8±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 99.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 24.28
ACD/KOC (pH 5.5): 96.36
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 265.07
ACD/KOC (pH 7.4): 1051.85
Polar Surface Area: 92 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 281.2±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-009  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  2.344
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -11.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3976
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2149  (months      )
   Biowin4 (Primary Survey Model) :   3.1747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2699
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4729
 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):  4.16E-005 Pa (3.12E-007 mm Hg)
  Log Koa (Koawin est  ): 16.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0721 
       Octanol/air (Koa) model:  9.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.723 
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.3864 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.205E+005
      Log Koc:  5.081 

 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 = 3.284 (BCF = 1923)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+010  hours   (4.985E+008 days)
    Half-Life from Model Lake : 1.305E+011  hours   (5.438E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       1.5e-006        1.14         1000       
   Water     5.46            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  24              1.3e+004     0          
     Persistence Time: 3.73e+003 hr




                    

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