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Search term: 5165-81-1 (Found by approved synonym)
ChemSpider 2D Image | N-(4-Chloro-2-methoxy-5-methylphenyl)-3-hydroxy-2-naphthamide | C19H16ClNO3

N-(4-Chloro-2-methoxy-5-methylphenyl)-3-hydroxy-2-naphthamide

  • Molecular FormulaC19H16ClNO3
  • Average mass341.788 Da
  • Monoisotopic mass341.081879 Da
  • ChemSpider ID71179

More details:

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

225-946-3 [EINECS]
2-Naphthalenecarboxamide, N-(4-chloro-2-methoxy-5-methylphenyl)-3-hydroxy- [ACD/Index Name]
5165-81-1 [RN]
N-(4-Chlor-2-methoxy-5-methylphenyl)-3-hydroxy-2-naphthamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-méthoxy-5-méthylphényl)-3-hydroxy-2-naphtamide [French] [ACD/IUPAC Name]
N-(4-chloro-2-methoxy-5-methylphenyl)-3-hydroxy-2-Naphthalenecarboxamide
N-(4-Chloro-2-methoxy-5-methylphenyl)-3-hydroxy-2-naphthamide [ACD/IUPAC Name]
[5165-81-1] [RN]
2-Naphthalenecarboxamide, N- (4-chloro-2-methoxy-5-methylphenyl)-3-hydroxy-
2-Naphth-o-anisidide, 4'-chloro-3-hydroxy-5'-methyl-
More...

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

C.I. 37541 [DBID]
NSC50689 [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: 458.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 231.4±28.7 °C
Index of Refraction: 1.692
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 10251.30
ACD/KOC (pH 5.5): 25843.23
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9354.40
ACD/KOC (pH 7.4): 23582.18
Polar Surface Area: 59 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 253.1±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-012  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  0.991
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.850E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -10.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9149
   Biowin2 (Non-Linear Model)     :   0.9286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1064  (months      )
   Biowin4 (Primary Survey Model) :   3.4430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1952
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0901
 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):  4.2E-008 Pa (3.15E-010 mm Hg)
  Log Koa (Koawin est  ): 15.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.4 
       Octanol/air (Koa) model:  1.2E+003 
   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 =  56.7349 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.262 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    :  1.297E+004
      Log Koc:  4.113 

 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 = 3.290 (BCF = 1950)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+009  hours   (5.966E+007 days)
    Half-Life from Model Lake : 1.562E+010  hours   (6.508E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.01            4.52         1000       
   Water     5.69            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  25.5            1.3e+004     0          
     Persistence Time: 3.51e+003 hr

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