ChemSpider 2D Image | 25576739PX | C23H29N3O2

25576739PX

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID128962

More details:

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

25576739PX
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamid [German] [ACD/IUPAC Name]
4-Hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)benzamide [ACD/IUPAC Name]
4-Hydroxy-N-phényl-3,5-bis(1-pyrrolidinylméthyl)benzamide [French] [ACD/IUPAC Name]
90446-66-5 [RN]
Benzamide, 4-hydroxy-N-phenyl-3,5-bis(1-pyrrolidinylmethyl)- [ACD/Index Name]
4-Hydroxy-N-phenyl-3,5-bis-pyrrolidin-1-ylmethyl-benzamide
N-((3,5-Di-(pyrrolidinylmethyl)-4-hydroxy)benzoyl)aniline
UNII:25576739PX

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

Acc-9358 [DBID]
Acc 9358 [DBID]
Dup 923 [DBID]
DuP-923 [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: 494.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 252.8±28.7 °C
Index of Refraction: 1.662
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 304.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-013  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  17.08
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1329.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.356E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -18.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6104
   Biowin2 (Non-Linear Model)     :   0.1936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8751  (months      )
   Biowin4 (Primary Survey Model) :   2.9742  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2918
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2254
 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):  4.95E-009 Pa (3.71E-011 mm Hg)
  Log Koa (Koawin est  ): 21.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  606 
       Octanol/air (Koa) model:  7.71E+008 
   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 = 196.3909 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 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    :  1.509E+005
      Log Koc:  5.179 

 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 = 1.969 (BCF = 93.09)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.959E+016  hours   (2.066E+015 days)
    Half-Life from Model Lake :  5.41E+017  hours   (2.254E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       4.38e-009       1.31         1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.739           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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