ChemSpider 2D Image | 2-[(4-Methoxybenzyl)carbamoyl]benzoic acid | C16H15NO4

2-[(4-Methoxybenzyl)carbamoyl]benzoic acid

  • Molecular FormulaC16H15NO4
  • Average mass285.295 Da
  • Monoisotopic mass285.100098 Da
  • ChemSpider ID5644880

More details:

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

2-[(4-Methoxybenzyl)carbamoyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(4-Methoxybenzyl)carbamoyl]benzoic acid [ACD/IUPAC Name]
2-{[(4-METHOXYPHENYL)METHYL]CARBAMOYL}BENZOIC ACID
560096-10-8 [RN]
Acide 2-[(4-méthoxybenzyl)carbamoyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[(4-methoxyphenyl)methyl]amino]carbonyl]- [ACD/Index Name]
[560096-10-8] [RN]
2-((4-methoxybenzyl)carbamoyl)benzoic acid
2-([(4-METHOXYBENZYL)AMINO]CARBONYL)BENZOIC ACID
2-[(4-methoxyphenyl)methylcarbamoyl]benzoic acid
More...

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

AQ-360/42595954 [DBID]
MFCD04153490 [DBID]
MLS000704680 [DBID]
SMR000231980 [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: 539.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 280.0±27.3 °C
    Index of Refraction: 1.603
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.09
    ACD/LogD (pH 7.4): -0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 227.0±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-010  (Modified Grain method)
    Subcooled liquid VP: 3.43E-008 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):  102.9
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.49 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -13.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1306
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5442  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5727
   Biowin6 (MITI Non-Linear Model):   0.4499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1386
 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):  4.57E-006 Pa (3.43E-008 mm Hg)
  Log Koa (Koawin est  ): 16.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  4.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3626 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.6
      Log Koc:  2.282 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.118E+012  hours   (8.823E+010 days)
    Half-Life from Model Lake :  2.31E+013  hours   (9.626E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.42e-007       6.87         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement