ChemSpider 2D Image | Methyl 2'-amino-3-biphenylcarboxylate | C14H13NO2

Methyl 2'-amino-3-biphenylcarboxylate

  • Molecular FormulaC14H13NO2
  • Average mass227.258 Da
  • Monoisotopic mass227.094635 Da
  • ChemSpider ID404235

More details:






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

[1,1'-Biphenyl]-3-carboxylic acid, 2'-amino-, methyl ester [ACD/Index Name]
2'-Amino-3-biphénylcarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2'-amino-3-biphenylcarboxylate [ACD/IUPAC Name]
Methyl 2'-aminobiphenyl-3-carboxylate
Methyl-2'-amino-3-biphenylcarboxylat [German] [ACD/IUPAC Name]
[177171-13-0]
177171-13-0 [RN]
'177171-13-0
2'-Amino-3-biphenylcarboxylic acid, methyl ester
2-amino-biphenyl-3-carboxylic acid methyl ester
More...

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

AIDS020050 [DBID]
AIDS-020050 [DBID]
CCRIS 4693 [DBID]
ZINC01259168 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-24185]
    • Safety:

      20/21/22 Novochemy [NC-24185]
      20/21/36/37/39 Novochemy [NC-24185]
      GHS07; GHS09 Novochemy [NC-24185]
      H332; H403 Novochemy [NC-24185]
      Irritant SynQuest 4658-1-30
      P301+P310; P337+P313 Novochemy [NC-24185]
      Warning Novochemy [NC-24185]
      Xn Novochemy [NC-24185]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 390.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 226.3±20.7 °C
Index of Refraction: 1.602
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.12
ACD/KOC (pH 5.5): 697.84
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.57
ACD/KOC (pH 7.4): 702.56
Polar Surface Area: 52 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 194.9±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-006  (Modified Grain method)
    Subcooled liquid VP: 3.04E-005 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):  163.5
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  258.95 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 :   9.42E-010  atm-m3/mole
   Group Method:   5.87E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.938E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -7.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5798
   Biowin2 (Non-Linear Model)     :   0.8759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2882
   Biowin6 (MITI Non-Linear Model):   0.1377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1129
 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):  0.00405 Pa (3.04E-005 mm Hg)
  Log Koa (Koawin est  ): 10.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00074 
       Octanol/air (Koa) model:  0.00305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.026 
       Mackay model           :  0.0559 
       Octanol/air (Koa) model:  0.196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.8692 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.041 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  809.2
      Log Koc:  2.908 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.091E-002  L/mol-sec
  Kb Half-Life at pH 8:     157.573  days   
  Kb Half-Life at pH 7:       4.314  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.360 (BCF = 22.9)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.504E+006  hours   (6.265E+004 days)
    Half-Life from Model Lake :  1.64E+007  hours   (6.835E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.00468         3.3          1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.17            8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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