ChemSpider 2D Image | N,N'-(1,3-Phenylenedi-2,2-propanediyl)di(1-pyrrolidinecarboxamide) | C22H34N4O2

N,N'-(1,3-Phenylenedi-2,2-propanediyl)di(1-pyrrolidinecarboxamide)

  • Molecular FormulaC22H34N4O2
  • Average mass386.531 Da
  • Monoisotopic mass386.268188 Da
  • ChemSpider ID1693851

More details:

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

1-Pyrrolidinecarboxamide, N,N'-[1,3-phenylenebis(1-methylethylidene)]bis- [ACD/Index Name]
N,N'-(1,3-Phenylendi-2,2-propandiyl)di(1-pyrrolidincarboxamid) [German] [ACD/IUPAC Name]
N,N'-(1,3-Phenylenedi-2,2-propanediyl)di(1-pyrrolidinecarboxamide) [ACD/IUPAC Name]
N,N'-(1,3-Phénylènedi-2,2-propanediyl)di(1-pyrrolidinecarboxamide) [French] [ACD/IUPAC Name]
cid_2265845
N-(2-{3-[2-(PYRROLIDINE-1-CARBONYLAMINO)PROPAN-2-YL]PHENYL}PROPAN-2-YL)PYRROLIDINE-1-CARBOXAMIDE
N-[1-methyl-1-[3-[1-methyl-1-(pyrrolidine-1-carbonylamino)ethyl]phenyl]ethyl]pyrrolidine-1-carboxamide
N-[2-(3-{2-[(PYRROLIDINE-1-CARBONYL)AMINO]PROPAN-2-YL}PHENYL)PROPAN-2-YL]PYRROLIDINE-1-CARBOXAMIDE

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

BAS 01218211 [DBID]
MLS000109696 [DBID]
SMR000105635 [DBID]
ZINC02942702 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 632.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.6±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.43
ACD/KOC (pH 5.5): 1168.14
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.43
ACD/KOC (pH 7.4): 1168.13
Polar Surface Area: 65 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 339.4±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  1.216
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.013 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 :   2.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.777E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -18.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1957
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9207  (months      )
   Biowin4 (Primary Survey Model) :   2.9832  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1103
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4925
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 22.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  3.37E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8087 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.306 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    :  1.112E+005
      Log Koc:  5.046 

 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 = 2.441 (BCF = 276.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.379E+016  hours   (2.241E+015 days)
    Half-Life from Model Lake : 5.868E+017  hours   (2.445E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       1.08e-010       8.61         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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