ChemSpider 2D Image | N~2~-(Adamantan-1-yl)-N~1~-phenyl-1,2-pyrrolidinedicarboxamide | C22H29N3O2

N2-(Adamantan-1-yl)-N1-phenyl-1,2-pyrrolidinedicarboxamide

  • Molecular FormulaC22H29N3O2
  • Average mass367.485 Da
  • Monoisotopic mass367.225983 Da
  • ChemSpider ID4101231

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

1,2-Pyrrolidinedicarboxamide, N1-phenyl-N2-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N2-(Adamantan-1-yl)-N1-phenyl-1,2-pyrrolidindicarboxamid [German] [ACD/IUPAC Name]
N2-(Adamantan-1-yl)-N1-phenyl-1,2-pyrrolidinedicarboxamide [ACD/IUPAC Name]
N2-(Adamantan-1-yl)-N1-phényl-1,2-pyrrolidinedicarboxamide [French] [ACD/IUPAC Name]
N2-(Adamantan-1-yl)-N1-phenylpyrrolidine-1,2-dicarboxamide
[2-(N-adamantanylcarbamoyl)pyrrolidinyl]-N-benzamide
1008020-46-9 [RN]
2-N-(1-adamantyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
AC1NKUKH
AGN-PC-0LJE0I
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3608/0152911 [DBID]
AO-080/43378305 [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: 637.1±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.1±29.6 °C
    Index of Refraction: 1.624
    Molar Refractivity: 104.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 190.06
    ACD/KOC (pH 5.5): 1488.82
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.06
    ACD/KOC (pH 7.4): 1488.82
    Polar Surface Area: 61 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 294.8±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-012  (Modified Grain method)
    Subcooled liquid VP: 6.31E-010 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):  3.241
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.148E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -12.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7269
   Biowin2 (Non-Linear Model)     :   0.6359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1427  (months      )
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0815
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2473
 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):  8.41E-008 Pa (6.31E-010 mm Hg)
  Log Koa (Koawin est  ): 16.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.7 
       Octanol/air (Koa) model:  5.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9488 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.02E+004
      Log Koc:  4.009 

 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 = 2.163 (BCF = 145.5)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.037E+011  hours   (8.487E+009 days)
    Half-Life from Model Lake : 2.222E+012  hours   (9.259E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       5.98e-005       3.21         1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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