Found 1701 results

Search term: MF = 'C_{28}H_{29}N_{5}O_{4}'
ChemSpider 2D Image | 4-(3,4-Dimethylphenyl)-2-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-5-nitrophenyl}-1(2H)-phthalazinone | C28H29N5O4

4-(3,4-Dimethylphenyl)-2-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-5-nitrophenyl}-1(2H)-phthalazinone

  • Molecular FormulaC28H29N5O4
  • Average mass499.561 Da
  • Monoisotopic mass499.221954 Da
  • ChemSpider ID3111770

More details:

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

1(2H)-Phthalazinone, 4-(3,4-dimethylphenyl)-2-[2-[4-(2-hydroxyethyl)-1-piperazinyl]-5-nitrophenyl]- [ACD/Index Name]
4-(3,4-Diméthylphényl)-2-{2-[4-(2-hydroxyéthyl)-1-pipérazinyl]-5-nitrophényl}-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-(3,4-Dimethylphenyl)-2-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-5-nitrophenyl}-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-(3,4-Dimethylphenyl)-2-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-5-nitrophenyl}-1(2H)-phthalazinone [ACD/IUPAC Name]
4-(3,4-Dimethyl-phenyl)-2-{2-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-5-nitro-phenyl}-2H-phthalazin-1-one
4-(3,4-dimethylphenyl)-2-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl}phthalazin-1(2H)-one
4-(3,4-dimethylphenyl)-2-{2-[4-(2-hydroxyethyl)piperazinyl]-5-nitrophenyl}-2-hydrophthalazin-1-one

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

A2278/0095997 [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: 725.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 392.4±35.7 °C
Index of Refraction: 1.673
Molar Refractivity: 140.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 33.47
ACD/KOC (pH 5.5): 171.55
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 644.57
ACD/KOC (pH 7.4): 3303.92
Polar Surface Area: 105 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 375.4±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-020  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  0.06431
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.213E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -19.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0622
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4263  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4350  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6274
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5208
 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):  9.93E-015 Pa (7.45E-017 mm Hg)
  Log Koa (Koawin est  ): 23.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E+008 
       Octanol/air (Koa) model:  1.18E+011 
   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 = 151.0980 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 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    :  2.37E+005
      Log Koc:  5.375 

 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 = 1.949 (BCF = 89.01)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+018  hours   (5.615E+016 days)
    Half-Life from Model Lake :  1.47E+019  hours   (6.126E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       4.49e-005       1.7          1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  3.36            3.89e+004    0          
     Persistence Time: 8.34e+003 hr

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