ChemSpider 2D Image | 2-Chloro-N-[(2-thienylmethyl)carbamoyl]acetamide | C8H9ClN2O2S

2-Chloro-N-[(2-thienylmethyl)carbamoyl]acetamide

  • Molecular FormulaC8H9ClN2O2S
  • Average mass232.687 Da
  • Monoisotopic mass232.007324 Da
  • ChemSpider ID5474862

More details:






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

2-Chlor-N-[(2-thienylmethyl)carbamoyl]acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-[(2-thienylmethyl)carbamoyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[(2-thiénylméthyl)carbamoyl]acétamide [French] [ACD/IUPAC Name]
2-chloro-N-{[(thien-2-ylmethyl)amino]carbonyl}acetamide
Acetamide, 2-chloro-N-[[(2-thienylmethyl)amino]carbonyl]- [ACD/Index Name]
2-?chloro-?N-?[[(2-?thienylmethyl)?amino]?carbonyl]?-Acetamide
2-Chloro-N-((thiophen-2-ylmethyl)carbamoyl)acetamide
2-CHLORO-N-([(THIEN-2-YLMETHYL)AMINO]CARBONYL)ACETAMIDE
2-Chloro-N-[7-(2-furyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]acetamide
3-(2-CHLOROACETYL)-1-(THIOPHEN-2-YLMETHYL)UREA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04218719 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.575
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.86
ACD/KOC (pH 5.5): 108.00
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.82
ACD/KOC (pH 7.4): 107.09
Polar Surface Area: 86 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 168.0±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  1347
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.092E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -9.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5254
   Biowin2 (Non-Linear Model)     :   0.1045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0394
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5538
 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):  3.27E-005 Pa (2.45E-007 mm Hg)
  Log Koa (Koawin est  ): 11.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.061 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  0.83 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7762 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  218.2
      Log Koc:  2.339 

 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 = 0.508 (BCF = 3.22)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.44E+008  hours   (1.017E+007 days)
    Half-Life from Model Lake : 2.662E+009  hours   (1.109E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000233        8.62         1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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