ChemSpider 2D Image | YYA-021 | C18H27N3O2

YYA-021

  • Molecular FormulaC18H27N3O2
  • Average mass317.426 Da
  • Monoisotopic mass317.210327 Da
  • ChemSpider ID2362064

More details:






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

144217-65-2 [RN]
Ethanediamide, N1-(4-methylphenyl)-N2-(2,2,6,6-tetramethyl-4-piperidinyl)- [ACD/Index Name]
N-(4-Methylphenyl)-N'-(2,2,6,6-tetramethyl-4-piperidinyl)ethandiamid [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-N'-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide [ACD/IUPAC Name]
N-(4-Méthylphényl)-N'-(2,2,6,6-tétraméthyl-4-pipéridinyl)éthanediamide [French] [ACD/IUPAC Name]
YYA-021
[144217-65-2] [RN]
MFCD00738763
N-(2,2,6,6-Tetramethyl-piperidin-4-yl)-N'-p-tolyl-oxalamide
N'-(4-methylphenyl)-N-(2,2,6,6-tetramethyl(4-piperidyl))ethane-1,2-diamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00447860 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.553
Molar Refractivity: 91.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.35
Polar Surface Area: 70 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 285.7±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-011  (Modified Grain method)
    Subcooled liquid VP: 3.59E-009 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):  86.23
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -12.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8574
   Biowin2 (Non-Linear Model)     :   0.8932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9146  (months      )
   Biowin4 (Primary Survey Model) :   3.4685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3174
   Biowin6 (MITI Non-Linear Model):   0.0413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0632
 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):  4.79E-007 Pa (3.59E-009 mm Hg)
  Log Koa (Koawin est  ): 14.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27 
       Octanol/air (Koa) model:  97.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4574 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  489.6
      Log Koc:  2.690 

 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 = 1.149 (BCF = 14.1)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.774E+010  hours   (2.822E+009 days)
    Half-Life from Model Lake : 7.389E+011  hours   (3.079E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       3.45e-005       1.88         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr




                    

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