ChemSpider 2D Image | 1-(1H-Indol-4-yloxy)-3-({2-methyl-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]propyl}amino)-2-propanol | C21H24N6O5

1-(1H-Indol-4-yloxy)-3-({2-methyl-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]propyl}amino)-2-propanol

  • Molecular FormulaC21H24N6O5
  • Average mass440.453 Da
  • Monoisotopic mass440.180817 Da
  • ChemSpider ID2340127

More details:

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

1-(1H-Indol-4-yloxy)-3-({2-methyl-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]propyl}amino)-2-propanol [ACD/IUPAC Name]
1-(1H-Indol-4-yloxy)-3-({2-methyl-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]propyl}amino)-2-propanol [German] [ACD/IUPAC Name]
1-(1H-Indol-4-yloxy)-3-({2-méthyl-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]propyl}amino)-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-(1H-indol-4-yloxy)-3-((2-methyl-2-((7-nitro-2,1,3-benzoxadiazol-4-yl)amino)propyl)amino)-
2-Propanol, 1-(1H-indol-4-yloxy)-3-[[2-methyl-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]propyl]amino]- [ACD/Index Name]
1-(1H-Indol-4-yloxy)-3-((2-methyl-2-((7-nitro-4-benzofurazanyl)amino)propyl)amino-2-propanol
1-(1H-INDOL-4-YLOXY)-3-({2-METHYL-2-[(7-NITRO-2,1,3-BENZOXADIAZOL-4-YL)AMINO]PROPYL}AMINO)PROPAN-2-OL
115910-09-3 [RN]
2-Propanol, 1-(1H-indol-4-yloxy)-3-((2-methyl-2-((7-nitro-4-benzofurazanyl)amino)propyl)amino-
Pindolol-NBD

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

Density: 1.4±0.1 g/cm3
Boiling Point: 715.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 386.3±35.7 °C
Index of Refraction: 1.700
Molar Refractivity: 120.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.27
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 3.46
ACD/KOC (pH 7.4): 30.29
Polar Surface Area: 154 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 310.7±3.0 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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-017  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.7279
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  933.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.755E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -22.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2596
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8354  (months      )
   Biowin4 (Primary Survey Model) :   3.0919  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3303
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4170
 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):  2.45E-012 Pa (1.84E-014 mm Hg)
  Log Koa (Koawin est  ): 26.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+006 
       Octanol/air (Koa) model:  2.96E+013 
   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 = 302.1230 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.490 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    :  4.438E+004
      Log Koc:  4.647 

 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 = 1.598 (BCF = 39.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.969E+020  hours   (3.737E+019 days)
    Half-Life from Model Lake : 9.784E+021  hours   (4.077E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       5.98e-010       0.85         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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