ChemSpider 2D Image | 1-{[Cyclohexyl(3,5-dichloro-2-hydroxybenzyl)amino]methyl}-2-naphthol | C24H25Cl2NO2

1-{[Cyclohexyl(3,5-dichloro-2-hydroxybenzyl)amino]methyl}-2-naphthol

  • Molecular FormulaC24H25Cl2NO2
  • Average mass430.367 Da
  • Monoisotopic mass429.126221 Da
  • ChemSpider ID211059

More details:

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

1-{[Cyclohexyl(3,5-dichlor-2-hydroxybenzyl)amino]methyl}-2-naphthol [German] [ACD/IUPAC Name]
1-{[Cyclohexyl(3,5-dichloro-2-hydroxybenzyl)amino]methyl}-2-naphthol [ACD/IUPAC Name]
1-{[Cyclohexyl(3,5-dichloro-2-hydroxybenzyl)amino]méthyl}-2-naphtol [French] [ACD/IUPAC Name]
2-Naphthalenol, 1-[[cyclohexyl[(3,5-dichloro-2-hydroxyphenyl)methyl]amino]methyl]- [ACD/Index Name]
1-({Cyclohexyl[(3,5-dichloro-2-hydroxyphenyl)methyl]amino}methyl)naphthalen-2-ol
1-[[CYCLOHEXYL-[(3,5-DICHLORO-2-HYDROXY-PHENYL)METHYL]AMINO]METHYL]NAP HTHALEN-2-OL
1-{[cyclohexyl(3,5-dichloro-2-hydroxybenzyl)amino]methyl}naphthalen-2-ol
4479-38-3 [RN]
5431-71-0 [RN]

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

NSC48883 [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: 572.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 300.0±28.7 °C
Index of Refraction: 1.683
Molar Refractivity: 120.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 7893.64
ACD/KOC (pH 5.5): 11475.89
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 42169.56
ACD/KOC (pH 7.4): 61306.71
Polar Surface Area: 44 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 64.9±5.0 dyne/cm
Molar Volume: 318.0±5.0 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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-014  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.05148
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17069 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 :   2.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.885E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -13.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2042
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6929  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6875  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4468
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2206
 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):  1.49E-009 Pa (1.12E-011 mm Hg)
  Log Koa (Koawin est  ): 21.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+003 
       Octanol/air (Koa) model:  4.06E+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 = 248.5820 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 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    :  1.024E+007
      Log Koc:  7.010 

 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 = 4.097 (BCF = 1.251e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.839E+012  hours   (2.016E+011 days)
    Half-Life from Model Lake : 5.279E+013  hours   (2.2E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       2.91e-005       1.03         1000       
   Water     0.63            4.32e+003    1000       
   Soil      53.1            8.64e+003    1000       
   Sediment  46.3            3.89e+004    0          
     Persistence Time: 1.48e+004 hr

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