ChemSpider 2D Image | Ethyl 1-benzylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate | C16H22N2O2

Ethyl 1-benzylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate

  • Molecular FormulaC16H22N2O2
  • Average mass274.358 Da
  • Monoisotopic mass274.168121 Da
  • ChemSpider ID9262120

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

132414-78-9 [RN]
1-Benzylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 1-benzylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate [ACD/IUPAC Name]
Ethyl-1-benzylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-carboxylat [German] [ACD/IUPAC Name]
Pyrrolo[3,4-b]pyrrole-5(1H)-carboxylic acid, hexahydro-1-(phenylmethyl)-, ethyl ester [ACD/Index Name]
(S)-4-Methoxy-4H-furo[3,2-c]pyran-2(6H)-one
(S)-Patulin methyl ether
'132414-78-9
894853-99-7 [RN]
cis-1-Benzyl-5-ethoxycarbonylhexahydropyrrolo[3,4-b]pyrrole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-08710]
    • Safety:

      20/21/22 Novochemy [NC-08710]
      20/21/36/37/39 Novochemy [NC-08710]
      GHS07; GHS09 Novochemy [NC-08710]
      H332; H403 Novochemy [NC-08710]
      P309+P311; P211; P242 Novochemy [NC-08710]
      Warning Novochemy [NC-08710]
      Xn Novochemy [NC-08710]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 376.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.6±23.2 °C
Index of Refraction: 1.567
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 2.64
ACD/KOC (pH 7.4): 27.51
Polar Surface Area: 33 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 237.5±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-006  (Modified Grain method)
    Subcooled liquid VP: 6.87E-005 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):  1215
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  347.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.688E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -9.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6193
   Biowin2 (Non-Linear Model)     :   0.4251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0934
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9598
 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):  0.00916 Pa (6.87E-005 mm Hg)
  Log Koa (Koawin est  ): 12.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000328 
       Octanol/air (Koa) model:  0.442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3116 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.497E+004
      Log Koc:  4.175 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.497E-017  L/mol-sec
  Kb Half-Life at pH 8: 4.884E+014  years  
  Kb Half-Life at pH 7: 4.884E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.248 (BCF = 17.7)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.104E+008  hours   (8.765E+006 days)
    Half-Life from Model Lake : 2.295E+009  hours   (9.562E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       3.84e-005       2.17         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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