ChemSpider 2D Image | SB-237376 FREE BASE | C20H25N3O5

SB-237376 FREE BASE

  • Molecular FormulaC20H25N3O5
  • Average mass387.430 Da
  • Monoisotopic mass387.179413 Da
  • ChemSpider ID8020928

More details:

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

179258-59-4 [RN]
Benzamide, N-[3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]propyl]-4-nitro- [ACD/Index Name]
N-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}propyl)-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}propyl)-4-nitrobenzamide [ACD/IUPAC Name]
N-(3-{[2-(3,4-Diméthoxyphényl)éthyl]amino}propyl)-4-nitrobenzamide [French] [ACD/IUPAC Name]
SB-237376 FREE BASE
CHEMBL184461
N-{3-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-propyl}-4-nitro-benzamide
SB-237376

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

JED8M29NSU [DBID]
UNII:JED8M29NSU [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 598.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 315.5±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.13
Polar Surface Area: 105 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 325.2±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-012  (Modified Grain method)
    Subcooled liquid VP: 7.5E-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):  8.631
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.81 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -15.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9405
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9525  (months      )
   Biowin4 (Primary Survey Model) :   3.5148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1226
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2575
 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):  1E-007 Pa (7.5E-010 mm Hg)
  Log Koa (Koawin est  ): 18.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30 
       Octanol/air (Koa) model:  8.75E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.1757 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.163E+004
      Log Koc:  4.335 

 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 = 1.317 (BCF = 20.77)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.029E+014  hours   (1.679E+013 days)
    Half-Life from Model Lake : 4.396E+015  hours   (1.832E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       3.02e-008       1.77         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

Click to predict properties on the Chemicalize site


Advertisement