ChemSpider 2D Image | AS-I-145 | C24H24ClN3O4

AS-I-145

  • Molecular FormulaC24H24ClN3O4
  • Average mass453.918 Da
  • Monoisotopic mass453.145538 Da
  • ChemSpider ID8000908

More details:

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

1H-Indole-2-carboxamide, N-[4-amino-1-(2-chloroethyl)-2-naphthalenyl]-5,6,7-trimethoxy- [ACD/Index Name]
AS-I-145
N-[4-Amino-1-(2-chlorethyl)-2-naphthyl]-5,6,7-trimethoxy-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
N-[4-Amino-1-(2-chloroethyl)-2-naphthyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide [ACD/IUPAC Name]
N-[4-Amino-1-(2-chloroéthyl)-2-naphtyl]-5,6,7-triméthoxy-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]
N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
1H-Indole-2-carboxamide, N-[4-amino-1-(2-chloroethyl)-2-naphthalenyl]- 5,6,7-trimethoxy-
1H-INDOLE-2-CARBOXAMIDE,N-[4-AMINO-1-(2-CHLOROETHYL)-2-NAPHTHALENYL]-5,6,7-TRIMETHOXY-
413577-16-9 [RN]
5,6,7-Trimethoxy-1H-indole-2-carboxylic acid [4-amino-1-(2-chloro-ethyl)-naphthalen-2-yl]-amide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 622.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.1±31.5 °C
Index of Refraction: 1.705
Molar Refractivity: 129.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 220.99
ACD/KOC (pH 5.5): 1656.84
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.74
ACD/KOC (pH 7.4): 1662.48
Polar Surface Area: 99 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 333.3±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-016  (Modified Grain method)
    Subcooled liquid VP: 1.67E-013 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):  0.05069
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -19.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8469
   Biowin2 (Non-Linear Model)     :   0.9436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5845  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0301
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4927
 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):  2.23E-011 Pa (1.67E-013 mm Hg)
  Log Koa (Koawin est  ): 23.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+005 
       Octanol/air (Koa) model:  6.44E+010 
   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 = 203.2616 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   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    :  2.437E+006
      Log Koc:  6.387 

 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 = 2.306 (BCF = 202.1)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.686E+018  hours   (7.024E+016 days)
    Half-Life from Model Lake : 1.839E+019  hours   (7.662E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       1.58e-008       1.26         1000       
   Water     4.16            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.37            3.89e+004    0          
     Persistence Time: 8.03e+003 hr

Click to predict properties on the Chemicalize site


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