ChemSpider 2D Image | (4Z)-7-Benzyl-3-isobutyl-5,6-diphenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-imine | C29H28N4

(4Z)-7-Benzyl-3-isobutyl-5,6-diphenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-imine

  • Molecular FormulaC29H28N4
  • Average mass432.559 Da
  • Monoisotopic mass432.231384 Da
  • ChemSpider ID2202476

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-7-Benzyl-3-isobutyl-5,6-diphenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-imin [German] [ACD/IUPAC Name]
(4Z)-7-Benzyl-3-isobutyl-5,6-diphenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-imine [ACD/IUPAC Name]
(4Z)-7-Benzyl-3-isobutyl-5,6-diphényl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-imine [French] [ACD/IUPAC Name]
4H-Pyrrolo[2,3-d]pyrimidin-4-imine, 3,7-dihydro-3-(2-methylpropyl)-5,6-diphenyl-7-(phenylmethyl)-, (4Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.5±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 136.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 133.22
ACD/KOC (pH 5.5): 318.29
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 817.02
ACD/KOC (pH 7.4): 1952.04
Polar Surface Area: 44 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 377.8±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-013  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  0.006665
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.223E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -10.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9259
   Biowin2 (Non-Linear Model)     :   0.9058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4952
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2077
 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):  5.87E-009 Pa (4.4E-011 mm Hg)
  Log Koa (Koawin est  ): 17.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  511 
       Octanol/air (Koa) model:  5.55E+004 
   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 = 213.0992 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 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    :  6.728E+008
      Log Koc:  8.828 

 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 = 4.222 (BCF = 1.668e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.578E+009  hours   (1.907E+008 days)
    Half-Life from Model Lake : 4.994E+010  hours   (2.081E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.0125          1.2          1000       
   Water     2.67            900          1000       
   Soil      36.3            1.8e+003     1000       
   Sediment  61              8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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