ChemSpider 2D Image | 6-amino-3-(chloromethyl)-1-((5,6,7-trimethoxyindol-2-yl)carbonyl)indoline | C21H22ClN3O4

6-amino-3-(chloromethyl)-1-((5,6,7-trimethoxyindol-2-yl)carbonyl)indoline

  • Molecular FormulaC21H22ClN3O4
  • Average mass415.870 Da
  • Monoisotopic mass415.129883 Da
  • ChemSpider ID343428

More details:

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

[6-Amino-3-(chlormethyl)-2,3-dihydro-1H-indol-1-yl](5,6,7-trimethoxy-1H-indol-2-yl)methanon [German] [ACD/IUPAC Name]
[6-Amino-3-(chloromethyl)-2,3-dihydro-1H-indol-1-yl](5,6,7-trimethoxy-1H-indol-2-yl)methanone [ACD/IUPAC Name]
[6-Amino-3-(chlorométhyl)-2,3-dihydro-1H-indol-1-yl](5,6,7-triméthoxy-1H-indol-2-yl)méthanone [French] [ACD/IUPAC Name]
3-(Chloromethyl)-1-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-2,3-dihydro-1H-indol-6-ylamine
3-(Chloromethyl)-1-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-6-indolinamine
6-amino-3-(chloromethyl)-1-((5,6,7-trimethoxyindol-2-yl)carbonyl)indoline
Methanone, [6-amino-3-(chloromethyl)-2,3-dihydro-1H-indol-1-yl](5,6,7-trimethoxy-1H-indol-2-yl)- [ACD/Index Name]
(6-Amino-3-chloromethyl-2,3-dihydro-indol-1-yl)-(5,6,7-trimethoxy-1H-indol-2-yl)-methanone
1-[(5,6,7-Trimethoxy-1H-indol-2-yl)carbonyl]-3-(chloromethyl)indolin-6-amine
185424-55-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS148604 [DBID]
AIDS-148604 [DBID]
NSC681290 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 643.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.1±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 28.97
ACD/KOC (pH 5.5): 369.39
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.17
ACD/KOC (pH 7.4): 435.59
Polar Surface Area: 90 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 305.8±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-013  (Modified Grain method)
    Subcooled liquid VP: 6.91E-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):  7.648
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -17.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8650
   Biowin2 (Non-Linear Model)     :   0.9663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6686  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1323
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3815
 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):  9.21E-009 Pa (6.91E-011 mm Hg)
  Log Koa (Koawin est  ): 20.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  326 
       Octanol/air (Koa) model:  7.46E+007 
   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 = 406.4896 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.945 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    :  4.876E+004
      Log Koc:  4.688 

 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 = 1.558 (BCF = 36.1)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.743E+016  hours   (7.263E+014 days)
    Half-Life from Model Lake : 1.901E+017  hours   (7.923E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       3.41e-009       0.631        1000       
   Water     7.33            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.173           3.89e+004    0          
     Persistence Time: 6.27e+003 hr

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