ChemSpider 2D Image | Methyl [(4-methoxy-1H-indol-3-yl)methyl]carbamodithioate | C12H14N2OS2

Methyl [(4-methoxy-1H-indol-3-yl)methyl]carbamodithioate

  • Molecular FormulaC12H14N2OS2
  • Average mass266.382 Da
  • Monoisotopic mass266.054749 Da
  • ChemSpider ID9186134

More details:

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

[(4-Méthoxy-1H-indol-3-yl)méthyl]carbamodithioate de méthyle [French] [ACD/IUPAC Name]
129602-03-5 [RN]
Carbamodithioic acid, N-[(4-methoxy-1H-indol-3-yl)methyl]-, methyl ester [ACD/Index Name]
Methyl [(4-methoxy-1H-indol-3-yl)methyl]carbamodithioate [ACD/IUPAC Name]
Methyl N-[(4-methoxy-1H-indol-3-yl)methyl]carbamodithioate
Methyl-[(4-methoxy-1H-indol-3-yl)methyl]carbamodithioat [German] [ACD/IUPAC Name]
4-(1H-Indazol-5-ylazo)-N-methyl-Benzenamine
4-Methoxybrassinin
5-(4-methylaminophenylazo)indazole
MA5I
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.6±31.5 °C
Index of Refraction: 1.698
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.67
ACD/KOC (pH 5.5): 791.80
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.67
ACD/KOC (pH 7.4): 791.79
Polar Surface Area: 94 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 203.0±3.0 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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-008  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  1507
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5659.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.986E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -8.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8322
   Biowin2 (Non-Linear Model)     :   0.9230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0494
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4659
 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):  0.000323 Pa (2.42E-006 mm Hg)
  Log Koa (Koawin est  ): 11.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0093 
       Octanol/air (Koa) model:  0.0424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  0.772 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.2766 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.976 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1402
      Log Koc:  3.147 

 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 = 1.205 (BCF = 16.01)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+007  hours   (9.525E+005 days)
    Half-Life from Model Lake : 2.494E+008  hours   (1.039E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.000491        0.933        1000       
   Water     16.4            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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