ChemSpider 2D Image | Methyl [4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]carbamate | C7H7N3O2S2

Methyl [4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]carbamate

  • Molecular FormulaC7H7N3O2S2
  • Average mass229.279 Da
  • Monoisotopic mass228.997971 Da
  • ChemSpider ID118164

More details:






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

[4-(Isothiocyanatométhyl)-1,3-thiazol-2-yl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[4-(isothiocyanatomethyl)-2-thiazolyl]-, methyl ester [ACD/Index Name]
Methyl [4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]carbamate [ACD/IUPAC Name]
Methyl-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]carbamat [German] [ACD/IUPAC Name]
(4-Isothiocyanatomethyl-thiazol-2-yl)-carbamic acid methyl ester
152872-07-6 [RN]
Carbamic acid, (4-(isothiocyanatomethyl)-2-thiazolyl)-, methyl ester
Methyl (4-(isothiocyanatomethyl)-2-thiazolyl)carbamate
Methyl 4-(isothiocyanatomethyl)thiazole-2-carbamate
Methyl scnmtc

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 58.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 2.75
ACD/KOC (pH 5.5): 42.87
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.23
Polar Surface Area: 124 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 157.0±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000153 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):  217.9
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1420.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -10.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7179
   Biowin2 (Non-Linear Model)     :   0.6819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0605
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6537
 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):  0.0204 Pa (0.000153 mm Hg)
  Log Koa (Koawin est  ): 13.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000147 
       Octanol/air (Koa) model:  2.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00528 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2862 E-12 cm3/molecule-sec
      Half-Life =     1.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.63
      Log Koc:  1.314 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.238 (BCF = 17.28)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+009  hours   (5.109E+007 days)
    Half-Life from Model Lake : 1.338E+010  hours   (5.573E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       5.99e-006       35.2         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement