ChemSpider 2D Image | (1-methyl-2,5-diphenyl-1H-pyrrole-3,4-diyl)dimethanediyl bis(methylcarbamate) | C23H25N3O4

(1-methyl-2,5-diphenyl-1H-pyrrole-3,4-diyl)dimethanediyl bis(methylcarbamate)

  • Molecular FormulaC23H25N3O4
  • Average mass407.462 Da
  • Monoisotopic mass407.184509 Da
  • ChemSpider ID166698

More details:

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

(1-Methyl-2,5-diphenyl-1H-pyrrol-3,4-diyl)dimethylen-bis(methylcarbamat) [German] [ACD/IUPAC Name]
(1-Methyl-2,5-diphenyl-1H-pyrrole-3,4-diyl)bis(methylene) bis(methylcarbamate) [ACD/IUPAC Name]
(1-methyl-2,5-diphenyl-1H-pyrrole-3,4-diyl)dimethanediyl bis(methylcarbamate)
1H-Pyrrole-3,4-dimethanol, 1-methyl-2,5-diphenyl-, bis(methylcarbamate) (ester) [ACD/Index Name]
Bis(méthylcarbamate) de (1-méthyl-2,5-diphényl-1H-pyrrole-3,4-diyl)diméthylène [French] [ACD/IUPAC Name]
1H-Pyrrole-3,4-dimethanol, 1-methyl-2,5-diphenyl-, bis (methylcarbamate) (ester)
1-methyl-2,5-diphenyl-3,4-bis(hydroxymethyl)pyrrole bis(N-methylcarbamate)
72572-62-4 [RN]
Methyl-carbamic acid 1-methyl-4-methylcarbamoyloxymethyl-2,5-diphenyl-1H-pyrrol-3-ylmethyl ester

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

NSC301486 [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: 603.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.7±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 114.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 696.80
ACD/KOC (pH 5.5): 3773.12
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 696.80
ACD/KOC (pH 7.4): 3773.08
Polar Surface Area: 82 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 342.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-011  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  0.5911
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -12.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9688
   Biowin2 (Non-Linear Model)     :   0.9448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2493  (months      )
   Biowin4 (Primary Survey Model) :   3.6569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6150
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0648
 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):  5.04E-007 Pa (3.78E-009 mm Hg)
  Log Koa (Koawin est  ): 17.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95 
       Octanol/air (Koa) model:  3.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.5424 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.17E+006
      Log Koc:  6.068 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.398E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.706  years  
  Kb Half-Life at pH 7:     157.059  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.607 (BCF = 404.8)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.85E+011  hours   (1.604E+010 days)
    Half-Life from Model Lake :   4.2E+012  hours   (1.75E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       4.75e-006       1.19         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement