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Search term: MF = 'C_{25}H_{30}N_{4}O_{3}'
ChemSpider 2D Image | 3-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}benzamide | C25H30N4O3

3-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}benzamide

  • Molecular FormulaC25H30N4O3
  • Average mass434.531 Da
  • Monoisotopic mass434.231781 Da
  • ChemSpider ID3935477

More details:

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

3-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}benzamid [German] [ACD/IUPAC Name]
3-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}benzamide [ACD/IUPAC Name]
3-[(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)méthyl]-N-{1-[4-(2-méthyl-2-propanyl)phényl]éthyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[1-[4-(1,1-dimethylethyl)phenyl]ethyl]-3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
957489-38-2 [RN]
GEXQHANSLSIWMD-UHFFFAOYSA-N
N-[1-(4-tert-butylphenyl)ethyl]-3-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)benzamide
N-[1-(4-tert-Butyl-phenyl)-ethyl]-3-(3,5-dimethyl-4-nitro-pyrazol-1-ylmethyl)-benzamide
N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzamide
N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41923082 [DBID]
MLS000324566 [DBID]
SMR000160085 [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: 614.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 325.6±31.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 126.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 5.57
    ACD/BCF (pH 5.5): 10168.97
    ACD/KOC (pH 5.5): 25703.86
    ACD/LogD (pH 7.4): 5.57
    ACD/BCF (pH 7.4): 10168.97
    ACD/KOC (pH 7.4): 25703.86
    Polar Surface Area: 93 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 372.2±7.0 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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-013  (Modified Grain method)
    Subcooled liquid VP: 7.25E-011 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):  0.002257
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.016E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -12.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3712
   Biowin2 (Non-Linear Model)     :   0.0280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6533  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4891
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0796
 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):  9.67E-009 Pa (7.25E-011 mm Hg)
  Log Koa (Koawin est  ): 18.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  310 
       Octanol/air (Koa) model:  2.32E+006 
   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 =  59.0442 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.174 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    :  4.585E+005
      Log Koc:  5.661 

 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 = 4.283 (BCF = 1.92e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+011  hours   (6.665E+009 days)
    Half-Life from Model Lake : 1.745E+012  hours   (7.271E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       0.000159        4.35         1000       
   Water     0.823           4.32e+003    1000       
   Soil      55.6            8.64e+003    1000       
   Sediment  43.6            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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