ChemSpider 2D Image | 2-Amino-1-{[4-(dimethylamino)benzylidene]amino}-N-(2-thienylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C25H23N7OS

2-Amino-1-{[4-(dimethylamino)benzylidene]amino}-N-(2-thienylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC25H23N7OS
  • Average mass469.561 Da
  • Monoisotopic mass469.168488 Da
  • ChemSpider ID1523638

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-[[[4-(dimethylamino)phenyl]methylene]amino]-N-(2-thienylmethyl)- [ACD/Index Name]
2-Amino-1-{[4-(dimethylamino)benzyliden]amino}-N-(2-thienylmethyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-{[4-(dimethylamino)benzylidene]amino}-N-(2-thienylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-{[4-(diméthylamino)benzylidène]amino}-N-(2-thiénylméthyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]

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: 1.730
Molar Refractivity: 135.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 185.07
ACD/KOC (pH 5.5): 1450.83
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.45
ACD/KOC (pH 7.4): 1485.13
Polar Surface Area: 130 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 339.3±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-017  (Modified Grain method)
    Subcooled liquid VP: 2.81E-014 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):  0.7973
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5403 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -22.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2951
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7175  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9793  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7749
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2676
 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):  3.75E-012 Pa (2.81E-014 mm Hg)
  Log Koa (Koawin est  ): 24.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E+005 
       Octanol/air (Koa) model:  2.02E+012 
   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 = 413.7990 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.611 Min
   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    :  1.22E+006
      Log Koc:  6.086 

 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 = 1.137 (BCF = 13.72)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.736E+021  hours   (7.232E+019 days)
    Half-Life from Model Lake : 1.893E+022  hours   (7.889E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       1.9e-010        0.62         1000       
   Water     14.2            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4.29e+003 hr

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