ChemSpider 2D Image | N-(2-Hydroxy-4-nitrophenyl)-2,2-bis(4-methylphenyl)cyclopropanecarboxamide | C24H22N2O4

N-(2-Hydroxy-4-nitrophenyl)-2,2-bis(4-methylphenyl)cyclopropanecarboxamide

  • Molecular FormulaC24H22N2O4
  • Average mass402.443 Da
  • Monoisotopic mass402.157959 Da
  • ChemSpider ID2620642

More details:

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

Cyclopropanecarboxamide, N-(2-hydroxy-4-nitrophenyl)-2,2-bis(4-methylphenyl)- [ACD/Index Name]
N-(2-Hydroxy-4-nitrophenyl)-2,2-bis(4-methylphenyl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-(2-Hydroxy-4-nitrophenyl)-2,2-bis(4-methylphenyl)cyclopropanecarboxamide [ACD/IUPAC Name]
N-(2-Hydroxy-4-nitrophényl)-2,2-bis(4-méthylphényl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
[2,2-bis(4-methylphenyl)cyclopropyl]-N-(2-hydroxy-4-nitrophenyl)carboxamide
2,2-Di-p-tolyl-cyclopropanecarboxylic acid (2-hydroxy-4-nitro-phenyl)-amide
N-(2-hydroxy-4-nitro-phenyl)-2,2-bis(p-tolyl)cyclopropanecarboxamide
PSPYSXQQDKBXKX-UHFFFAOYSA-N

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

A1393/0062292 [DBID]
AG-205/11218125 [DBID]
BIM-0013598.P001 [DBID]
CBMicro_013580 [DBID]
MLS000579026 [DBID]
SMR000186615 [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: 625.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 332.2±31.5 °C
Index of Refraction: 1.684
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14690.85
ACD/KOC (pH 5.5): 33443.19
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14219.16
ACD/KOC (pH 7.4): 32369.40
Polar Surface Area: 95 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 301.5±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-014  (Modified Grain method)
    Subcooled liquid VP: 4.56E-012 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):  0.009874
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.382E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -15.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5023
   Biowin2 (Non-Linear Model)     :   0.1012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7806  (months      )
   Biowin4 (Primary Survey Model) :   3.1133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2088
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0732
 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):  6.08E-010 Pa (4.56E-012 mm Hg)
  Log Koa (Koawin est  ): 21.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E+003 
       Octanol/air (Koa) model:  9.89E+008 
   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 =  14.2822 E-12 cm3/molecule-sec
      Half-Life =     0.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.987 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    :  1.026E+006
      Log Koc:  6.011 

 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 = 4.238 (BCF = 1.729e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.529E+013  hours   (3.137E+012 days)
    Half-Life from Model Lake : 8.214E+014  hours   (3.422E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       1.29e-005       18           1000       
   Water     1.69            1.44e+003    1000       
   Soil      45.7            2.88e+003    1000       
   Sediment  52.7            1.3e+004     0          
     Persistence Time: 5.76e+003 hr

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