ChemSpider 2D Image | (8-Methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,2-diyl)bis(methylene) bis(isopropylcarbamate) | C24H33N3O5

(8-Methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,2-diyl)bis(methylene) bis(isopropylcarbamate)

  • Molecular FormulaC24H33N3O5
  • Average mass443.536 Da
  • Monoisotopic mass443.242035 Da
  • ChemSpider ID294751

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

(8-Methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isochinolin-1,2-diyl)dimethylen-bis(isopropylcarbamat) [German] [ACD/IUPAC Name]
(8-Methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,2-diyl)bis(methylene) bis(isopropylcarbamate) [ACD/IUPAC Name]
(8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,2-diyl)dimethanediyl bis(propan-2-ylcarbamate)
Bis(isopropylcarbamate) de (8-méthoxy-3-méthyl-5,6-dihydropyrrolo[2,1-a]isoquinoléine-1,2-diyl)diméthylène [French] [ACD/IUPAC Name]
Carbamic acid, N-(1-methylethyl)-, (5,6-dihydro-8-methoxy-3-methylpyrrolo[2,1-a]isoquinoline-1,2-diyl)bis(methylene) ester [ACD/Index Name]
[8-methoxy-3-methyl-1-(propan-2-ylcarbamoyloxymethyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]methyl N-propan-2-ylcarbamate
91523-55-6 [RN]
Carbamic acid, (1-methylethyl)-, (5, 6-dihydro-8-methoxy-3-methylpyrrolo[2,1-a]isoquinoline-1, 2-diyl)bis(methylene) ester
Carbamic acid, (1-methylethyl)-, (5,6-dihydro-8-methoxy-3-methylpyrrolo[2,1-a]isoquinoline-1,2-diyl)bis(methylene) ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL285366/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC331136 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 351.2±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 120.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2199.35
ACD/KOC (pH 5.5): 8590.36
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2199.31
ACD/KOC (pH 7.4): 8590.18
Polar Surface Area: 91 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 40.6±7.0 dyne/cm
Molar Volume: 362.1±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-011  (Modified Grain method)
    Subcooled liquid VP: 8.96E-009 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):  0.003037
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -12.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9367
   Biowin2 (Non-Linear Model)     :   0.8939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9177  (months      )
   Biowin4 (Primary Survey Model) :   3.5351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6797
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6300
 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):  1.19E-006 Pa (8.96E-009 mm Hg)
  Log Koa (Koawin est  ): 18.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  3.92E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.3988 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.85E+005
      Log Koc:  5.767 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.398E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.706  years  
  Kb Half-Life at pH 7:     157.059  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.467 (BCF = 2930)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.13E+011  hours   (1.304E+010 days)
    Half-Life from Model Lake : 3.414E+012  hours   (1.423E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       1.88e-006       1.04         1000       
   Water     4.43            1.44e+003    1000       
   Soil      63.7            2.88e+003    1000       
   Sediment  31.8            1.3e+004     0          
     Persistence Time: 4.13e+003 hr

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