ChemSpider 2D Image | 4-[(4-Carboxy-3-methylheptanoyl)amino]benzoic acid | C16H21NO5

4-[(4-Carboxy-3-methylheptanoyl)amino]benzoic acid

  • Molecular FormulaC16H21NO5
  • Average mass307.342 Da
  • Monoisotopic mass307.141968 Da
  • ChemSpider ID2378748

More details:






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

4-[(4-Carboxy-3-methylheptanoyl)amino]benzoesäure [German] [ACD/IUPAC Name]
4-[(4-Carboxy-3-methylheptanoyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 4-[(4-carboxy-3-méthylheptanoyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-carboxy-3-methyl-1-oxoheptyl)amino]- [ACD/Index Name]
330827-19-5 [RN]
4-(4-CARBOXY-3-METHYL-4-PROPYLBUTANAMIDO)BENZOIC ACID
4-(4-carboxy-3-methylheptanamido)benzoic acid
4-(4-Carboxy-3-methyl-heptanoylamino)-benzoic acid
4-[[(3S,4S)-4-carboxy-3-methylheptanoyl]amino]benzoic acid
4-{[(3R,4R)-4-Carboxy-3-methylheptanoyl]amino}benzoic acid [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01077148 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 305.5±25.9 °C
Index of Refraction: 1.576
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.19
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 246.0±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-011  (Modified Grain method)
    Subcooled liquid VP: 5.84E-009 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):  28.46
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.37 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 :   5.06E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.982E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -15.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0609
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9182  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0031  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5631
   Biowin6 (MITI Non-Linear Model):   0.4321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0740
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.79E-007 Pa (5.84E-009 mm Hg)
  Log Koa (Koawin est  ): 18.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85 
       Octanol/air (Koa) model:  1.3E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9030 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  609.4
      Log Koc:  2.785 

 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: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.029E+014  hours   (8.452E+012 days)
    Half-Life from Model Lake : 2.213E+015  hours   (9.221E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       2.01e-008       12.3         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.302           3.24e+003    0          
     Persistence Time: 775 hr




                    

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