ChemSpider 2D Image | 1-(Isothiocyanatomethyl)-2,3-dimethoxybenzene | C10H11NO2S

1-(Isothiocyanatomethyl)-2,3-dimethoxybenzene

  • Molecular FormulaC10H11NO2S
  • Average mass209.265 Da
  • Monoisotopic mass209.051056 Da
  • ChemSpider ID125213

More details:

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

1-(Isothiocyanatomethyl)-2,3-dimethoxybenzene [ACD/IUPAC Name]
1-(Isothiocyanatométhyl)-2,3-diméthoxybenzène [French] [ACD/IUPAC Name]
1-(Isothiocyanatomethyl)-2,3-dimethoxybenzol [German] [ACD/IUPAC Name]
Benzene, 1-(isothiocyanatomethyl)-2,3-dimethoxy- [ACD/Index Name]
(isothiocyanatomethyl)-1,2-dimethoxybenzene
2,3-DIMETHOXYBENZYL ISOTHIOCYANATE
2,3-Dimethoxybenzylisothiocyanate
2-DICYCLOHEXYLPHOSPHINO-2',6'-DI-I-PROPOXY-1,1'-BIPHENYL
313-67-7 [RN]
34964-55-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02528108 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 139.7±23.7 °C
Index of Refraction: 1.533
Molar Refractivity: 58.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.56
ACD/KOC (pH 5.5): 1289.96
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.56
ACD/KOC (pH 7.4): 1289.96
Polar Surface Area: 63 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 33.8±7.0 dyne/cm
Molar Volume: 189.7±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00033  (Modified Grain method)
    Subcooled liquid VP: 0.00122 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):  212.7
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.272E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -4.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9117
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4498
   Biowin6 (MITI Non-Linear Model):   0.3554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7393
 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):  0.163 Pa (0.00122 mm Hg)
  Log Koa (Koawin est  ): 7.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-005 
       Octanol/air (Koa) model:  3.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000666 
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  0.000244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8143 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.84
      Log Koc:  1.868 

 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 = 1.343 (BCF = 22.01)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      966.1  hours   (40.25 days)
    Half-Life from Model Lake : 1.066E+004  hours   (444.2 days)

 Removal In Wastewater Treatment:
    Total removal:               3.65  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.49  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.243           5.26         1000       
   Water     21.7            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.236           8.1e+003     0          
     Persistence Time: 972 hr

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