ChemSpider 2D Image | 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid | C14H18N2O6

6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid

  • Molecular FormulaC14H18N2O6
  • Average mass310.302 Da
  • Monoisotopic mass310.116486 Da
  • ChemSpider ID392163

More details:

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

6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid
6-{[(4-Hydroxy-3-nitrophenyl)acetyl]amino}hexanoic acid [ACD/IUPAC Name]
6-{[(4-Hydroxy-3-nitrophenyl)acetyl]amino}hexansäure [German] [ACD/IUPAC Name]
Acide 6-{[2-(4-hydroxy-3-nitrophényl)acétyl]amino}hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]- [ACD/Index Name]
10463-23-7 [RN]
4-hydroxy-3-nitrophenylacetyl (NP) caproic
4-HYDROXY-3-NITROPHENYLACETYL-ε-AMINOCAPROIC ACID
6-(2-(4-Hydroxy-3-nitrophenyl)acetamido)hexanoic acid
6-[2-(4-HYDROXY-3-NITROPHENYL)ACETAMIDO]HEXANOIC ACID

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

CHEBI:44604 [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: 607.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 321.0±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.56
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 232.1±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-012  (Modified Grain method)
    Subcooled liquid VP: 3.41E-010 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):  157.2
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1696.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.558E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -14.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7481
   Biowin2 (Non-Linear Model)     :   0.7138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8538  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1894
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0435
 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):  4.55E-008 Pa (3.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66 
       Octanol/air (Koa) model:  1.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7460 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  681.2
      Log Koc:  2.833 

 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: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.733E+013  hours   (7.222E+011 days)
    Half-Life from Model Lake : 1.891E+014  hours   (7.879E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       2.15e-006       11.8         1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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