ChemSpider 2D Image | 5-Nitro-2-[(3-phenylpropyl)amino]benzoic acid | C16H16N2O4

5-Nitro-2-[(3-phenylpropyl)amino]benzoic acid

  • Molecular FormulaC16H16N2O4
  • Average mass300.309 Da
  • Monoisotopic mass300.110992 Da
  • ChemSpider ID4390

More details:



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

5-Nitro-2-[(3-phenylpropyl)amino]benzoesäure [German] [ACD/IUPAC Name]
5-Nitro-2-[(3-phenylpropyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 5-nitro-2-[(3-phénylpropyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-nitro-2-[(3-phenylpropyl)amino]- [ACD/Index Name]
(NPPB)
[107254-86-4]
107254-86-4 [RN]
108-48-5 [RN]
2-PHENPROPYLAMINO-5-NITROBENZOIC ACID
5 nitro 2 (3 phenylpropylamino)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bio1_000124 [DBID]
Bio1_000613 [DBID]
Bio1_001102 [DBID]
C13705 [DBID]
CBiol_001838 [DBID]
DivK1c_000619 [DBID]
EU-0100857 [DBID]
KBio1_000619 [DBID]
KBio2_002309 [DBID]
KBio2_004877 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble to 100 mM in DMSO and to 100 mM in ethanol Tocris Bioscience 0593
      Soluble to 100 mM in DMSO and to 20 mM in ethanol Tocris Bioscience 0593, 593
  • Miscellaneous
    • Therapeutical Effect:

      chloride channel blocker Microsource [01502153]
    • Compound Source:

      synthetic Microsource [01502153]
    • Bio Activity:

      Chloride Channels Tocris Bioscience 593
      Inhibits calcium-sensitive chloride currents Tocris Bioscience 0593, 593
      Inhibits calcium-sensitive chloride currents (10 ?M). Putative GPR35 agonist. Tocris Bioscience 0593, 593
      Inhibits calcium-sensitive chloride currents (10 muM). Putative GPR35 agonist. Tocris Bioscience 593
      Ion Channels Tocris Bioscience 593

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 270.4±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 6.81
ACD/KOC (pH 5.5): 24.89
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 7.40
Polar Surface Area: 95 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 61.4±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-009  (Modified Grain method)
    Subcooled liquid VP: 2.05E-007 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):  0.2013
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059293 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 :   4.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.321E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -11.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4254
   Biowin2 (Non-Linear Model)     :   0.2947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0407
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0053
 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):  2.73E-005 Pa (2.05E-007 mm Hg)
  Log Koa (Koawin est  ): 17.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  5.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5850 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  917.1
      Log Koc:  2.962 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.15E+010  hours   (8.957E+008 days)
    Half-Life from Model Lake : 2.345E+011  hours   (9.771E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       1.48e-006       12.5         1000       
   Water     4.93            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  38              8.1e+003     0          
     Persistence Time: 2.88e+003 hr




                    

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