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ChemSpider 2D Image | N-[4-(Diethylamino)phenyl]-3-nitro-4-(1-pyrrolidinyl)benzamide | C21H26N4O3

N-[4-(Diethylamino)phenyl]-3-nitro-4-(1-pyrrolidinyl)benzamide

  • Molecular FormulaC21H26N4O3
  • Average mass382.456 Da
  • Monoisotopic mass382.200500 Da
  • ChemSpider ID3037955

More details:

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

Benzamide, N-[4-(diethylamino)phenyl]-3-nitro-4-(1-pyrrolidinyl)- [ACD/Index Name]
N-[4-(Diethylamino)phenyl]-3-nitro-4-(1-pyrrolidinyl)benzamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)phenyl]-3-nitro-4-(1-pyrrolidinyl)benzamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)phényl]-3-nitro-4-(1-pyrrolidinyl)benzamide [French] [ACD/IUPAC Name]
N-(4-Diethylamino-phenyl)-3-nitro-4-pyrrolidin-1-yl-benzamide
N-[4-(diethylamino)phenyl]-3-nitro-4-(pyrrolidin-1-yl)benzamide
N-[4-(diethylamino)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

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

ZINC04122600 [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: 516.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.3±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 52.55
ACD/KOC (pH 5.5): 294.53
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 541.32
ACD/KOC (pH 7.4): 3034.11
Polar Surface Area: 81 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 305.7±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-020  (Modified Grain method)
    Subcooled liquid VP: 2.36E-017 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):  27.05
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11135 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.444E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -22.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3646
   Biowin2 (Non-Linear Model)     :   0.0149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7879  (months      )
   Biowin4 (Primary Survey Model) :   2.9239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2449
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5744
 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):  3.15E-015 Pa (2.36E-017 mm Hg)
  Log Koa (Koawin est  ): 25.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E+008 
       Octanol/air (Koa) model:  4.32E+012 
   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 = 138.4195 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.202E+005
      Log Koc:  5.343 

 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 = 1.244 (BCF = 17.53)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.487E+021  hours   (1.036E+020 days)
    Half-Life from Model Lake : 2.713E+022  hours   (1.13E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       2.47e-007       1.85         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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