ChemSpider 2D Image | N~1~-(4-Isopropylphenyl)-N~2~-[4-(1H-tetrazol-1-yl)phenyl]-1,2-pyrrolidinedicarboxamide | C22H25N7O2

N1-(4-Isopropylphenyl)-N2-[4-(1H-tetrazol-1-yl)phenyl]-1,2-pyrrolidinedicarboxamide

  • Molecular FormulaC22H25N7O2
  • Average mass419.480 Da
  • Monoisotopic mass419.206970 Da
  • ChemSpider ID2481303

More details:

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

1,2-Pyrrolidinedicarboxamide, N1-[4-(1-methylethyl)phenyl]-N2-[4-(1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]
N1-(4-Isopropylphenyl)-N2-[4-(1H-tetrazol-1-yl)phenyl]-1,2-pyrrolidindicarboxamid [German] [ACD/IUPAC Name]
N1-(4-Isopropylphenyl)-N2-[4-(1H-tetrazol-1-yl)phenyl]-1,2-pyrrolidinedicarboxamide [ACD/IUPAC Name]
N1-(4-Isopropylphényl)-N2-[4-(1H-tétrazol-1-yl)phényl]-1,2-pyrrolidinedicarboxamide [French] [ACD/IUPAC Name]

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

ASN 08744720 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 118.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.86
ACD/KOC (pH 5.5): 414.58
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.86
ACD/KOC (pH 7.4): 414.59
Polar Surface Area: 105 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 310.4±7.0 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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-015  (Modified Grain method)
    Subcooled liquid VP: 1.86E-012 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):  37.85
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4795 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 :   1.01E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.310E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -19.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8127
   Biowin2 (Non-Linear Model)     :   0.5794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1431  (months      )
   Biowin4 (Primary Survey Model) :   3.3794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2726
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1518
 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):  2.48E-010 Pa (1.86E-012 mm Hg)
  Log Koa (Koawin est  ): 21.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+004 
       Octanol/air (Koa) model:  7.31E+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 =  75.0606 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.992E+005
      Log Koc:  5.845 

 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 = 0.911 (BCF = 8.148)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+018  hours   (4.947E+016 days)
    Half-Life from Model Lake : 1.295E+019  hours   (5.397E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       6.95e-009       3.42         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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