ChemSpider 2D Image | NPPB | C16H16N2O4

NPPB

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

More details:



Featured data source



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

107254-86-4 [RN]
5-Nitro-2-(3-phenylpropylamino)benzoic acid
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]
MFCD00153851
NPPB
(NPPB)
[107254-86-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3A35O9G3YZ [DBID]
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]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Therapeutical Effect:

      chloride channel blocker Microsource [01502153]
    • Compound Source:

      synthetic Microsource [01502153]
    • Bio Activity:

      Ca2+-Activated Chloride Channels Tocris Bioscience 593
      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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