ChemSpider 2D Image | (2-Methoxy-5-methyl-1,3-phenylene)bis(methylene) bis(thiocyanate) | C12H12N2OS2

(2-Methoxy-5-methyl-1,3-phenylene)bis(methylene) bis(thiocyanate)

  • Molecular FormulaC12H12N2OS2
  • Average mass264.366 Da
  • Monoisotopic mass264.039093 Da
  • ChemSpider ID2037496

More details:

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

(2-Methoxy-5-methyl-1,3-phenylen)dimethylenbis(thiocyanat) [German] [ACD/IUPAC Name]
(2-Methoxy-5-methyl-1,3-phenylene)bis(methylene) bis(thiocyanate) [ACD/IUPAC Name]
Bis(thiocyanate) de (2-méthoxy-5-méthyl-1,3-phénylène)diméthylène [French] [ACD/IUPAC Name]
Thiocyanic acid, (2-methoxy-5-methyl-1,3-phenylene)bis(methylene) ester [ACD/Index Name]
({3-[(CYANOSULFANYL)METHYL]-2-METHOXY-5-METHYLPHENYL}METHYL)SULFANYLCARBONITRILE
(2-Methoxy-5-methylbenzene-1,3-diyl)dimethanediyl bis(thiocyanate)
[206559-38-8] [RN]
[2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate
{[3-(cyanothiomethyl)-2-methoxy-5-methylphenyl]methyl}thiocarbonitrile
2,6-bis-(Thiocyanatomethyl)-4-methylanisole
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: 420.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 207.9±27.3 °C
Index of Refraction: 1.608
Molar Refractivity: 72.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.19
ACD/KOC (pH 5.5): 480.88
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.19
ACD/KOC (pH 7.4): 480.88
Polar Surface Area: 107 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 210.1±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-008  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  20.07
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -8.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8083
   Biowin2 (Non-Linear Model)     :   0.8890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0678
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3572
 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):  0.000232 Pa (1.74E-006 mm Hg)
  Log Koa (Koawin est  ): 11.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.318 
       Mackay model           :  0.508 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7229 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4270
      Log Koc:  3.630 

 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 = 1.997 (BCF = 99.28)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.263E+006  hours   (2.609E+005 days)
    Half-Life from Model Lake : 6.832E+007  hours   (2.847E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00177         6.01         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.844           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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