ChemSpider 2D Image | S-[(2Z)-2-Amino-2-({[3-(2-hydroxy-4,5-dimethylphenyl)adamantan-1-yl]methyl}imino)ethyl] hydrogen sulfurothioate | C21H30N2O4S2

S-[(2Z)-2-Amino-2-({[3-(2-hydroxy-4,5-dimethylphenyl)adamantan-1-yl]methyl}imino)ethyl] hydrogen sulfurothioate

  • Molecular FormulaC21H30N2O4S2
  • Average mass438.604 Da
  • Monoisotopic mass438.164703 Da
  • ChemSpider ID2333151

More details:

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

Hydrogénosulfurothioate de S-[(2Z)-2-amino-2-({[3-(2-hydroxy-4,5-diméthylphényl)adamantan-1-yl]méthyl}imino)éthyle] [French] [ACD/IUPAC Name]
S-[(2Z)-2-Amino-2-({[3-(2-hydroxy-4,5-dimethylphenyl)adamantan-1-yl]methyl}imino)ethyl] hydrogen sulfurothioate [ACD/IUPAC Name]
S-[(2Z)-2-Amino-2-({[3-(2-hydroxy-4,5-dimethylphenyl)adamantan-1-yl]methyl}imino)ethyl]hydrogensulfurothioat [German] [ACD/IUPAC Name]
Thiosulfuric acid (H2S2O3), S-[(2Z)-2-amino-2-[[[3-(2-hydroxy-4,5-dimethylphenyl)tricyclo[3.3.1.13,7]dec-1-yl]methyl]imino]ethyl] ester [ACD/Index Name]
155622-18-7 [RN]
N-(3-(2-Hydroxy-4,5-dimethylphenyl)adamant-1-ylmethyl)acetamidinothiosulfuric acid
Thiosulfuric acid, S-(2-(((3-(4,5-dimethyl-2-hydroxyphenyl)tricyclo(3. 3.1.1(sup 3,7))dec-1-yl)methy
Thiosulfuric acid, S-(2-(((3-(4,5-dimethyl-2-hydroxyphenyl)tricyclo(3.3.1.1(sup 3,7))dec-1-yl)methyl)amino)-2-iminoethyl) ester

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.697
Molar Refractivity: 114.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.72
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.72
Polar Surface Area: 147 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 61.5±7.0 dyne/cm
Molar Volume: 296.3±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-016  (Modified Grain method)
    Subcooled liquid VP: 1.63E-013 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):  0.4297
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3695.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.111E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -15.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3960
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7124  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8107  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0518
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2753
 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):  2.17E-011 Pa (1.63E-013 mm Hg)
  Log Koa (Koawin est  ): 20.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+005 
       Octanol/air (Koa) model:  1.87E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.3100 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.238 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.932E+006
      Log Koc:  6.773 

 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: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.698E+014  hours   (1.957E+013 days)
    Half-Life from Model Lake : 5.125E+015  hours   (2.135E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       3.69e-005       0.641        1000       
   Water     3.06            4.32e+003    1000       
   Soil      84.8            8.64e+003    1000       
   Sediment  12.1            3.89e+004    0          
     Persistence Time: 9.22e+003 hr

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