ChemSpider 2D Image | Thulium Ionophore I | C12H12N2S2

Thulium Ionophore I

  • Molecular FormulaC12H12N2S2
  • Average mass248.367 Da
  • Monoisotopic mass248.044189 Da
  • ChemSpider ID13719

More details:

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

1141-88-4 [RN]
2,2'-Diaminodiphenyl disulfide
2,2'-Disulfandiyldianilin [German] [ACD/IUPAC Name]
2,2'-Disulfanediyldianiline [ACD/IUPAC Name]
2,2'-Disulfanediyldianiline [French] [ACD/IUPAC Name]
2,2'-Dithiodianiline
214-529-1 [EINECS]
2-Aminophenyl disulfide
Benzenamine, 2,2'-dithiobis- [ACD/Index Name]
Bis(2-aminophenyl) disulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

166766_ALDRICH [DBID]
43767_FLUKA [DBID]
AI3-03643 [DBID]
AIDS019332 [DBID]
AIDS-019332 [DBID]
BRN 0914032 [DBID]
NSC 49112 [DBID]
NSC 54509 [DBID]
NSC 677450 [DBID]
NSC 8186 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 398.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.5±23.7 °C
Index of Refraction: 1.741
Molar Refractivity: 74.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 109.25
ACD/KOC (pH 5.5): 1001.03
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.47
ACD/KOC (pH 7.4): 1003.07
Polar Surface Area: 103 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 71.3±5.0 dyne/cm
Molar Volume: 185.2±5.0 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) =  2.47
    Log Kow (Exper. database match) =  3.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-008  (Modified Grain method)
    Subcooled liquid VP: 2.37E-006 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):  60.02
       log Kow used: 3.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.417E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (exp database)
  Log Kaw used:  -9.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1618
   Biowin2 (Non-Linear Model)     :   0.0130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2764
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4830
 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):  0.000316 Pa (2.37E-006 mm Hg)
  Log Koa (Koawin est  ): 12.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00949 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.432 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 357.2239 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.558 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9514
      Log Koc:  3.978 

 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 = 1.648 (BCF = 44.51)
       log Kow used: 3.05 (expkow database)

 Volatilization from Water:
    Henry LC:  6.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+008  hours   (6.355E+006 days)
    Half-Life from Model Lake : 1.664E+009  hours   (6.932E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       6.56e-005       0.719        1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.323           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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