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Search term: MF = 'C_{14}H_{12}ClNO_{3}S'
ChemSpider 2D Image | 4-Chlorobenzyl N-(2-thienylcarbonyl)glycinate | C14H12ClNO3S

4-Chlorobenzyl N-(2-thienylcarbonyl)glycinate

  • Molecular FormulaC14H12ClNO3S
  • Average mass309.768 Da
  • Monoisotopic mass309.022644 Da
  • ChemSpider ID661103

More details:

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

4-Chlorbenzyl-N-(2-thienylcarbonyl)glycinat [German] [ACD/IUPAC Name]
4-Chlorobenzyl N-(2-thienylcarbonyl)glycinate [ACD/IUPAC Name]
Glycine, N-(2-thienylcarbonyl)-, (4-chlorophenyl)methyl ester [ACD/Index Name]
N-(2-Thiénylcarbonyl)glycinate de 4-chlorobenzyle [French] [ACD/IUPAC Name]
(4-chlorophenyl)methyl 2-(2-thienylcarbonylamino)acetate
(4-CHLOROPHENYL)METHYL 2-(THIOPHEN-2-YLFORMAMIDO)ACETATE
(4-CHLOROPHENYL)METHYL 2-[(THIOPHEN-2-YL)FORMAMIDO]ACETATE
[(Thiophene-2-carbonyl)-amino]-acetic acid 4-chloro-benzyl ester

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

BAS 06805352 [DBID]
ChemDiv2_001513 [DBID]
EU-0049285 [DBID]
ZINC00210883 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 518.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 267.1±27.3 °C
Index of Refraction: 1.605
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.57
ACD/KOC (pH 5.5): 819.75
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.57
ACD/KOC (pH 7.4): 819.75
Polar Surface Area: 84 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 228.4±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-009  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  34.73
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.166E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -9.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8020
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3184
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6116
 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):  2.96E-005 Pa (2.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5401 E-12 cm3/molecule-sec
      Half-Life =     0.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1319
      Log Koc:  3.120 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.013E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.439  days   
  Kb Half-Life at pH 7:     114.388  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.546 (BCF = 35.17)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.372E+008  hours   (5.717E+006 days)
    Half-Life from Model Lake : 1.497E+009  hours   (6.237E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000359        13.8         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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