ChemSpider 2D Image | N-[(2,2-Diethoxyethyl)carbamoyl]-6-methoxynicotinamide | C14H21N3O5

N-[(2,2-Diethoxyethyl)carbamoyl]-6-methoxynicotinamide

  • Molecular FormulaC14H21N3O5
  • Average mass311.334 Da
  • Monoisotopic mass311.148132 Da
  • ChemSpider ID2045294

More details:

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

3-Pyridinecarboxamide, N-[[(2,2-diethoxyethyl)amino]carbonyl]-6-methoxy- [ACD/Index Name]
N-[(2,2-Diethoxyethyl)carbamoyl]-6-methoxynicotinamid [German] [ACD/IUPAC Name]
N-[(2,2-Diethoxyethyl)carbamoyl]-6-methoxynicotinamide [ACD/IUPAC Name]
N-[(2,2-Diéthoxyéthyl)carbamoyl]-6-méthoxynicotinamide [French] [ACD/IUPAC Name]
240799-46-6 [RN]
3-(2,2-diethoxyethyl)-1-(6-methoxypyridine-3-carbonyl)urea
MFCD00127023 [MDL number]
N-(2,2-diethoxyethyl)-N'-[(6-methoxy-3-pyridinyl)carbonyl]urea

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

ZINC03181108 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.512
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.99
    ACD/KOC (pH 5.5): 297.01
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.73
    ACD/KOC (pH 7.4): 293.02
    Polar Surface Area: 99 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 265.1±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-011  (Modified Grain method)
    Subcooled liquid VP: 9.59E-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):  1259
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4220.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.505E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -14.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1181
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2215  (months      )
   Biowin4 (Primary Survey Model) :   3.4374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0740
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5278
 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):  1.28E-006 Pa (9.59E-009 mm Hg)
  Log Koa (Koawin est  ): 15.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35 
       Octanol/air (Koa) model:  1.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3399 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.132 (BCF = 1.354)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.942E+013  hours   (8.091E+011 days)
    Half-Life from Model Lake : 2.118E+014  hours   (8.827E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.52e-008       7.94         1000       
   Water     42.2            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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