ChemSpider 2D Image | Ethyl 5-amino-1-(2-chlorobenzyl)-1H-pyrazole-4-carboxylate | C13H14ClN3O2

Ethyl 5-amino-1-(2-chlorobenzyl)-1H-pyrazole-4-carboxylate

  • Molecular FormulaC13H14ClN3O2
  • Average mass279.722 Da
  • Monoisotopic mass279.077454 Da
  • ChemSpider ID813647

More details:

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

1H-Pyrazole-4-carboxylic acid, 5-amino-1-[(2-chlorophenyl)methyl]-, ethyl ester [ACD/Index Name]
5-Amino-1-(2-chlorobenzyl)-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Amino-1-(2-chloro-benzyl)-1H-pyrazole-4-carboxylic acid ethyl ester
Ethyl 5-amino-1-(2-chlorobenzyl)-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-5-amino-1-(2-chlorbenzyl)-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
5-Amino-1-(2-chloro-benzyl)-1H-pyrazole
5-Amino-1-(2-chlorobenzyl)-1H-pyrazole-4-carboxylic acid ethyl ester
879460-37-4 [RN]
ethyl 5-amino-1-(2-chlorobenzyl)-1{H}-pyrazole-4-carboxylate
ETHYL 5-AMINO-1-[(2-CHLOROPHENYL)METHYL]-1H-PYRAZOLE-4-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06100976 [DBID]
MLS000537390 [DBID]
SMR000143828 [DBID]
ZINC00527213 [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: 450.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.5±27.3 °C
Index of Refraction: 1.614
Molar Refractivity: 72.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 208.26
ACD/KOC (pH 5.5): 1589.42
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 208.31
ACD/KOC (pH 7.4): 1589.77
Polar Surface Area: 70 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 209.4±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-007  (Modified Grain method)
    Subcooled liquid VP: 8.02E-006 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):  152.9
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.655E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -9.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3724
   Biowin2 (Non-Linear Model)     :   0.3086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1074
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2102
 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):  0.00107 Pa (8.02E-006 mm Hg)
  Log Koa (Koawin est  ): 11.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00281 
       Octanol/air (Koa) model:  0.0991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.092 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5965 E-12 cm3/molecule-sec
      Half-Life =     0.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.4
      Log Koc:  2.427 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.123 (BCF = 13.27)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.896E+007  hours   (2.873E+006 days)
    Half-Life from Model Lake : 7.523E+008  hours   (3.135E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.000137        14.6         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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