ChemSpider 2D Image | 2-{[2-(2-Naphthylamino)-2-oxoethyl]sulfanyl}-N-(2,4,4-trimethyl-2-pentanyl)acetamide | C22H30N2O2S

2-{[2-(2-Naphthylamino)-2-oxoethyl]sulfanyl}-N-(2,4,4-trimethyl-2-pentanyl)acetamide

  • Molecular FormulaC22H30N2O2S
  • Average mass386.551 Da
  • Monoisotopic mass386.202789 Da
  • ChemSpider ID2151706

More details:






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

2-{[2-(2-Naphthylamino)-2-oxoethyl]sulfanyl}-N-(2,4,4-trimethyl-2-pentanyl)acetamid [German] [ACD/IUPAC Name]
2-{[2-(2-Naphthylamino)-2-oxoethyl]sulfanyl}-N-(2,4,4-trimethyl-2-pentanyl)acetamide [ACD/IUPAC Name]
2-{[2-(2-Naphthylamino)-2-oxoethyl]sulfanyl}-N-(2,4,4-trimethylpentan-2-yl)acetamide
2-{[2-(2-Naphtylamino)-2-oxoéthyl]sulfanyl}-N-(2,4,4-triméthyl-2-pentanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[2-(2-naphthalenylamino)-2-oxoethyl]thio]-N-(1,1,3,3-tetramethylbutyl)- [ACD/Index Name]
2-({[(naphthalen-2-yl)carbamoyl]methyl}sulfanyl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
2-(Naphthalen-2-ylcarbamoylmethylsulfanyl)-N-(1,1,3,3-tetramethyl-butyl)-acetamide
2-[(N-(2-naphthyl)carbamoyl)methylthio]-N-(1,1,3,3-tetramethylbutyl)acetamide
2-{[2-(2-naphthylamino)-2-oxoethyl]thio}-N-(1,1,3,3-tetramethylbutyl)acetamide
2-{[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl}-N-(2,4,4-trimethylpentan-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00469516 [DBID]
BIM-0008525.P001 [DBID]
CBMicro_008515 [DBID]
MLS000526233 [DBID]
SMR000116707 [DBID]
ZINC03202870 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 612.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.2±27.3 °C
Index of Refraction: 1.596
Molar Refractivity: 116.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2136.26
ACD/KOC (pH 5.5): 8413.23
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2136.27
ACD/KOC (pH 7.4): 8413.26
Polar Surface Area: 84 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 341.7±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-013  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  0.1002
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -11.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.3672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8123  (months      )
   Biowin4 (Primary Survey Model) :   3.3940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1585
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9560
 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):  1.03E-008 Pa (7.75E-011 mm Hg)
  Log Koa (Koawin est  ): 17.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  290 
       Octanol/air (Koa) model:  5.45E+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 = 157.9251 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 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    :  3.501E+005
      Log Koc:  5.544 

 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 = 3.419 (BCF = 2623)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.66E+010  hours   (1.942E+009 days)
    Half-Life from Model Lake : 5.084E+011  hours   (2.118E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0016          1.63         1000       
   Water     4.78            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  30.5            1.3e+004     0          
     Persistence Time: 3.91e+003 hr




                    

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