ChemSpider 2D Image | 2-(Adamantan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide | C20H26ClNO3

2-(Adamantan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide

  • Molecular FormulaC20H26ClNO3
  • Average mass363.878 Da
  • Monoisotopic mass363.160126 Da
  • ChemSpider ID2231441

More details:






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

2-(Adamantan-1-yl)-N-(4-chlor-2,5-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-(4-chloro-2,5-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-(4-chloro-2,5-dimethoxyphenyl)- [ACD/Index Name]
2-(1-adamantyl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
2-Adamantan-1-yl-N-(4-chloro-2,5-dimethoxy-phenyl)-acetamide
708290-33-9 [RN]
AC1MGC2G
AGN-PC-0KN1RN
AKOS000451158
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05063738 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 510.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.4±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6796.06
ACD/KOC (pH 5.5): 19262.80
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6796.15
ACD/KOC (pH 7.4): 19263.04
Polar Surface Area: 48 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 292.7±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-010  (Modified Grain method)
    Subcooled liquid VP: 6.38E-008 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):  0.3332
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -9.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6819
   Biowin2 (Non-Linear Model)     :   0.7843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8059  (months      )
   Biowin4 (Primary Survey Model) :   3.3636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4428
   Biowin6 (MITI Non-Linear Model):   0.0739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0380
 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):  8.51E-006 Pa (6.38E-008 mm Hg)
  Log Koa (Koawin est  ): 13.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.353 
       Octanol/air (Koa) model:  20.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4137 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.345E+004
      Log Koc:  4.129 

 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 = 3.073 (BCF = 1184)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.793E+007  hours   (1.997E+006 days)
    Half-Life from Model Lake : 5.229E+008  hours   (2.179E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.00182         4.55         1000       
   Water     6.59            1.44e+003    1000       
   Soil      77.3            2.88e+003    1000       
   Sediment  16.1            1.3e+004     0          
     Persistence Time: 3.35e+003 hr




                    

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