ChemSpider 2D Image | 2-Methoxy-6-nitro-4-{[4-(4-nitrophenyl)-1-piperazinyl]methyl}phenol | C18H20N4O6

2-Methoxy-6-nitro-4-{[4-(4-nitrophenyl)-1-piperazinyl]methyl}phenol

  • Molecular FormulaC18H20N4O6
  • Average mass388.375 Da
  • Monoisotopic mass388.138275 Da
  • ChemSpider ID2115740

More details:

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

2-Methoxy-6-nitro-4-{[4-(4-nitrophenyl)-1-piperazinyl]methyl}phenol [ACD/IUPAC Name]
2-Methoxy-6-nitro-4-{[4-(4-nitrophenyl)-1-piperazinyl]methyl}phenol [German] [ACD/IUPAC Name]
2-Méthoxy-6-nitro-4-{[4-(4-nitrophényl)-1-pipérazinyl]méthyl}phénol [French] [ACD/IUPAC Name]
Phenol, 2-methoxy-6-nitro-4-[[4-(4-nitrophenyl)-1-piperazinyl]methyl]- [ACD/Index Name]
2-METHOXY-6-NITRO-4-{[4-(4-NITROPHENYL)PIPERAZIN-1-YL]METHYL}PHENOL

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

ZINC03880039 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 581.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 305.2±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 88.16
ACD/KOC (pH 5.5): 802.00
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 29.76
ACD/KOC (pH 7.4): 270.69
Polar Surface Area: 128 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 65.6±3.0 dyne/cm
Molar Volume: 277.2±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-012  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  96.81
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -13.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2102
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4904  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6114  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6558
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6226
 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):  5.41E-008 Pa (4.06E-010 mm Hg)
  Log Koa (Koawin est  ): 16.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.4 
       Octanol/air (Koa) model:  1.04E+004 
   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 = 139.9225 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.726E+004
      Log Koc:  4.436 

 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 = 1.626 (BCF = 42.28)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+012  hours   (7.907E+010 days)
    Half-Life from Model Lake :  2.07E+013  hours   (8.626E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       4.17e-006       1.83         1000       
   Water     6.72            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.199           3.89e+004    0          
     Persistence Time: 6.55e+003 hr

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