ChemSpider 2D Image | N-(trans-4'-nitro-4-stilbenyl)-N-methyl-5-aminopentanoic acid | C20H22N2O4

N-(trans-4'-nitro-4-stilbenyl)-N-methyl-5-aminopentanoic acid

  • Molecular FormulaC20H22N2O4
  • Average mass354.400 Da
  • Monoisotopic mass354.157959 Da
  • ChemSpider ID10137682

  • Double-bond stereo - Double-bond stereo

More details:

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

5-(Methyl{4-[(E)-2-(4-nitrophenyl)vinyl]phenyl}amino)pentanoic acid [ACD/IUPAC Name]
5-(Methyl{4-[(E)-2-(4-nitrophenyl)vinyl]phenyl}amino)pentansäure [German] [ACD/IUPAC Name]
Acide 5-(méthyl{4-[(E)-2-(4-nitrophényl)vinyl]phényl}amino)pentanoïque [French] [ACD/IUPAC Name]
N-(trans-4'-nitro-4-stilbenyl)-N-methyl-5-aminopentanoic acid
N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID
Pentanoic acid, 5-[methyl[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]amino]- [ACD/Index Name]
5-(methyl{4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl}amino)pentanoic acid
5-[methyl({4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl})amino]pentanoic acid
TNS

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

7102402 [DBID]
  • Miscellaneous

    • Chemical Class:

      A <element>C</element>-nitro compound that is a stilbene derivative having an <element>N</element>-methyl,<element>N</element>-5-carboxypentylamino group at the 4-position and a nitro substituent at t he 4'-position. ChEBI CHEBI:46151
      A C-nitro compound that is a stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at t; he 4'-position. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46151
      A C-nitro compound that is a stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at the 4'-position. ChEBI CHEBI:46151

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 553.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 288.7±28.7 °C
Index of Refraction: 1.661
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 194.83
ACD/KOC (pH 5.5): 816.50
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 4.00
ACD/KOC (pH 7.4): 16.76
Polar Surface Area: 86 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 283.1±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-010  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.1947
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0414 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 :   1.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.718E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -11.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1412
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1573
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1522
 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):  2.76E-006 Pa (2.07E-008 mm Hg)
  Log Koa (Koawin est  ): 16.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  7.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5700 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 218.1700 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.610 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.588 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6859
      Log Koc:  3.836 

 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: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.165E+009  hours   (3.402E+008 days)
    Half-Life from Model Lake : 8.907E+010  hours   (3.711E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       4.59e-005       0.782        1000       
   Water     6.83            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  26.5            8.1e+003     0          
     Persistence Time: 2.46e+003 hr

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