ChemSpider 2D Image | 2,2'-(Disulfanediyldi-2,1-phenylene)diguanidine | C14H16N6S2

2,2'-(Disulfanediyldi-2,1-phenylene)diguanidine

  • Molecular FormulaC14H16N6S2
  • Average mass332.447 Da
  • Monoisotopic mass332.087799 Da
  • ChemSpider ID362264

More details:

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

1,2'-(disulfanediyldibenzene-2,1-diyl)diguanidine
2,2'-(Disulfandiyldi-2,1-phenylen)diguanidin [German] [ACD/IUPAC Name]
2,2'-(Disulfanediyldi-2,1-phenylene)diguanidine [ACD/IUPAC Name]
2,2'-(Disulfanediyldi-2,1-phénylène)diguanidine [French] [ACD/IUPAC Name]
Guanidine, N'',N'''''-(dithiodi-2,1-phenylene)bis- [ACD/Index Name]
1N-amino(imino)methyl-2-[2-amino(imino)methylaminophenyldisulfanyl]aniline
Aminobenzene disulfide analog
Guanidine, N-[2-[[2-[(aminoiminomethyl)amino]phenyl]dithio]phenyl]-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL332116/
NSC-20625

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

AIDS032780 [DBID]
AIDS-032780 [DBID]
NSC20625 [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: 586.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.5±32.9 °C
Index of Refraction: 1.740
Molar Refractivity: 91.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.49
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 179 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 68.8±7.0 dyne/cm
Molar Volume: 226.5±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-008 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):  5568
       log Kow used: 1.36 (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 :   2.78E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -19.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5893
   Biowin2 (Non-Linear Model)     :   0.1529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2111
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 21.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  4.94E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.5797 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.880 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.505E+005
      Log Koc:  5.741 

 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 = 0.346 (BCF = 2.217)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.84E+018  hours   (1.6E+017 days)
    Half-Life from Model Lake : 4.189E+019  hours   (1.745E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.9e-013        0.763        1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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