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Search term: DATA_SOURCE in ('SGCStoCompounds')
ChemSpider 2D Image | (3Z)-5-[(Dimethylamino)(dihydroxy)-lambda~4~-sulfanyl]-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one | C19H23N3O3S

(3Z)-5-[(Dimethylamino)(dihydroxy)-λ4-sulfanyl]-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC19H23N3O3S
  • Average mass373.469 Da
  • Monoisotopic mass373.146027 Da
  • ChemSpider ID4925381

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-5-[(Dimethylamino)(dihydroxy)-λ4-sulfanyl]-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylen)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-5-[(Dimethylamino)(dihydroxy)-λ4-sulfanyl]-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-5-[(Diméthylamino)(dihydroxy)-λ4-sulfanyl]-3-(4,5,6,7-tétrahydro-1H-indol-2-ylméthylène)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
Sulfur, [(3Z)-2,3-dihydro-2-oxo-3-[(4,5,6,7-tetrahydro-1H-indol-2-yl)methylene]-1H-indol-5-yl](dimethylamino)dihydroxy- [ACD/Index Name]
K00088
STO558

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 100.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 89 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 260.4±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-018  (Modified Grain method)
    Subcooled liquid VP: 1.06E-015 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):  26.21
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2327.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.925E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -20.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8892
   Biowin2 (Non-Linear Model)     :   0.8250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1699  (months      )
   Biowin4 (Primary Survey Model) :   3.3773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3105
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7641
 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):  1.41E-013 Pa (1.06E-015 mm Hg)
  Log Koa (Koawin est  ): 22.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+007 
       Octanol/air (Koa) model:  1.11E+010 
   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 = 387.4637 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.876 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530001 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   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    :  6.217E+005
      Log Koc:  5.794 

 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 = 1.312 (BCF = 20.49)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.143E+018  hours   (2.143E+017 days)
    Half-Life from Model Lake : 5.611E+019  hours   (2.338E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       2.07e-006       0.529        1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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