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Search term: GCIGALMERIGXND-UHFFFAOYSA-N (Found by synonym)

ChemSpider 2D Image | S-[3-(8-Methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)-3-oxopropyl] ethanethioate | C20H24N2O2S

S-[3-(8-Methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)-3-oxopropyl] ethanethioate

  • Molecular FormulaC20H24N2O2S
  • Average mass356.482 Da
  • Monoisotopic mass356.155853 Da
  • ChemSpider ID2150867

More details:






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

Éthanethioate de S-[3-(8-méthyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)-3-oxopropyle] [French] [ACD/IUPAC Name]
Ethanethioic acid, S-[3-(1,2,3a,4,5,6-hexahydro-8-methyl-3H-pyrazino[3,2,1-jk]carbazol-3-yl)-3-oxopropyl] ester [ACD/Index Name]
S-[3-(8-Methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)-3-oxopropyl] ethanethioate [ACD/IUPAC Name]
S-[3-(8-Methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)-3-oxopropyl]-ethanthioat [German] [ACD/IUPAC Name]
337352-85-9 [RN]
AC1MEC5Z
AGN-PC-0K0RV8
GCIGALMERIGXND-UHFFFAOYSA-N
HMS1676H04
MolPort-001-959-950
More...

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

AH-262/36993008 [DBID]
BAS 01261595 [DBID]
BIM-0008487.P001 [DBID]
CBMicro_008585 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.1±30.1 °C
Index of Refraction: 1.678
Molar Refractivity: 101.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 782.16
ACD/KOC (pH 5.5): 4098.49
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 782.16
ACD/KOC (pH 7.4): 4098.49
Polar Surface Area: 68 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 269.4±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  11.54
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.235E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -12.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8973
   Biowin2 (Non-Linear Model)     :   0.8572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2075  (months      )
   Biowin4 (Primary Survey Model) :   3.4018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0430
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9862
 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 15.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  1.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.6516 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.964E+004
      Log Koc:  4.776 

 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 = 1.726 (BCF = 53.2)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+011  hours   (6.433E+009 days)
    Half-Life from Model Lake : 1.684E+012  hours   (7.018E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       2.39e-006       1.02         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.363           1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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