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Search term: MF = 'C_{14}H_{12}ClNO_{4}'
ChemSpider 2D Image | 4-Chlorobenzyl N-2-furoylglycinate | C14H12ClNO4

4-Chlorobenzyl N-2-furoylglycinate

  • Molecular FormulaC14H12ClNO4
  • Average mass293.702 Da
  • Monoisotopic mass293.045471 Da
  • ChemSpider ID661099

More details:

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

4-Chlorbenzyl-N-2-furoylglycinat [German] [ACD/IUPAC Name]
4-Chlorobenzyl N-2-furoylglycinate [ACD/IUPAC Name]
Glycine, N-(2-furanylcarbonyl)-, (4-chlorophenyl)methyl ester [ACD/Index Name]
N-2-Furoylglycinate de 4-chlorobenzyle [French] [ACD/IUPAC Name]
(4-chlorophenyl)methyl 2-(2-furylcarbonylamino)acetate
(4-CHLOROPHENYL)METHYL 2-(FURAN-2-YLFORMAMIDO)ACETATE
(4-CHLOROPHENYL)METHYL 2-[(FURAN-2-YL)FORMAMIDO]ACETATE
[(Furan-2-carbonyl)-amino]-acetic acid 4-chloro-benzyl ester
2-(2-furoylamino)acetic acid (4-chlorobenzyl) ester

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

BAS 06808754 [DBID]
ChemDiv2_001469 [DBID]
EU-0015924 [DBID]
MLS000113381 [DBID]
SMR000109280 [DBID]
ZINC00210877 [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: 491.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.3±25.9 °C
Index of Refraction: 1.569
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.15
ACD/KOC (pH 5.5): 515.16
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.15
ACD/KOC (pH 7.4): 515.16
Polar Surface Area: 69 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 221.7±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-008  (Modified Grain method)
    Subcooled liquid VP: 9.73E-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):  170.1
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.885E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -9.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8096
   Biowin2 (Non-Linear Model)     :   0.9732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4295  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3661
   Biowin6 (MITI Non-Linear Model):   0.1552
 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):  0.00013 Pa (9.73E-007 mm Hg)
  Log Koa (Koawin est  ): 11.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  0.0723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.455 
       Mackay model           :  0.649 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7720 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.552 (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 = 1.009 (BCF = 10.2)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.271E+007  hours   (3.03E+006 days)
    Half-Life from Model Lake : 7.932E+008  hours   (3.305E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.000262        5.49         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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