ChemSpider 2D Image | [10-(4-Methoxybenzoyl)-5-methyl-10,11-dihydro-5H-pyrrolo[1,2-b][1,2,5]benzotriazepin-11-yl]acetic acid | C22H21N3O4

[10-(4-Methoxybenzoyl)-5-methyl-10,11-dihydro-5H-pyrrolo[1,2-b][1,2,5]benzotriazepin-11-yl]acetic acid

  • Molecular FormulaC22H21N3O4
  • Average mass391.420 Da
  • Monoisotopic mass391.153198 Da
  • ChemSpider ID116189

More details:






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

[10-(4-Methoxybenzoyl)-5-methyl-10,11-dihydro-5H-pyrrolo[1,2-b][1,2,5]benzotriazepin-11-yl]acetic acid [ACD/IUPAC Name]
[10-(4-Methoxybenzoyl)-5-methyl-10,11-dihydro-5H-pyrrolo[1,2-b][1,2,5]benzotriazepin-11-yl]essigsäure [German] [ACD/IUPAC Name]
5H-Pyrrolo[1,2-b][1,2,5]benzotriazepine-11-acetic acid, 10,11-dihydro-10-(4-methoxybenzoyl)-5-methyl- [ACD/Index Name]
Acide [10-(4-méthoxybenzoyl)-5-méthyl-10,11-dihydro-5H-pyrrolo[1,2-b][1,2,5]benzotriazépin-11-yl]acétique [French] [ACD/IUPAC Name]
(10-(4-Methoxybenzoyl)-5-methyl-10,11-dihydro-5H-pyrrolo[1,2-b][1,2,5]benzotriazepin-11-yl)acetic acid
131967-20-9 [RN]
5H-Pyrrolo(1,2-b)(1,2,5)benzotriazepine-11-acetic acid, 10,11-dihydro-10-(4-methoxybenzoyl)-5-methyl-
5-methyl-10,11-dihydro-5H-pyrrolo(1,2-b)(1,2,5)benzotriazepine-11-acetic acid
5-Mpba

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

AIDS138106 [DBID]
AIDS-138106 [DBID]
NCI60_014998 [DBID]
NSC644253 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 634.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 337.8±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 109.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 2.58
ACD/KOC (pH 5.5): 32.94
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 301.5±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-012  (Modified Grain method)
    Subcooled liquid VP: 4.94E-010 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):  0.446
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.390E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -17.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9759
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9511  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1815
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5168
 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):  6.59E-008 Pa (4.94E-010 mm Hg)
  Log Koa (Koawin est  ): 20.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.5 
       Octanol/air (Koa) model:  7.67E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.2594 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    :  2828
      Log Koc:  3.452 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.333E+015  hours   (3.472E+014 days)
    Half-Life from Model Lake : 9.091E+016  hours   (3.788E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       3.07e-009       1.2          1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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