ChemSpider 2D Image | 4-[(Chloroacetyl)amino]-3-ethyl-5-methylphenyl thiocyanate | C12H13ClN2OS

4-[(Chloroacetyl)amino]-3-ethyl-5-methylphenyl thiocyanate

  • Molecular FormulaC12H13ClN2OS
  • Average mass268.762 Da
  • Monoisotopic mass268.043701 Da
  • ChemSpider ID1795923

More details:

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

2-chloro-N-[4-(cyanosulfanyl)-2-ethyl-6-methylphenyl]acetamide
4-[(Chloracetyl)amino]-3-ethyl-5-methylphenylthiocyanat [German] [ACD/IUPAC Name]
4-[(Chloroacetyl)amino]-3-ethyl-5-methylphenyl thiocyanate [ACD/IUPAC Name]
731001-91-5 [RN]
Thiocyanate de 4-[(2-chloroacétyl)amino]-3-éthyl-5-méthylphényle [French] [ACD/IUPAC Name]
Thiocyanic acid, 4-[(2-chloroacetyl)amino]-3-ethyl-5-methylphenyl ester [ACD/Index Name]
MFCD04625424 [MDL number]

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

MLS000418053 [DBID]
SMR000264858 [DBID]
ZINC03289455 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 422.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 209.1±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 71.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.95
ACD/KOC (pH 5.5): 793.87
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.95
ACD/KOC (pH 7.4): 793.85
Polar Surface Area: 78 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 211.4±5.0 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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-009  (Modified Grain method)
    Subcooled liquid VP: 2.3E-007 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):  123.5
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4336 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -9.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8277
   Biowin2 (Non-Linear Model)     :   0.7658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2281  (months      )
   Biowin4 (Primary Survey Model) :   3.4277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0923
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4845
 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):  3.07E-005 Pa (2.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5629 E-12 cm3/molecule-sec
      Half-Life =     2.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  425.5
      Log Koc:  2.629 

 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 = 1.263 (BCF = 18.32)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.678E+008  hours   (6.992E+006 days)
    Half-Life from Model Lake : 1.831E+009  hours   (7.627E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.000194        56.3         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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