ChemSpider 2D Image | Retronecine | C8H13NO2

Retronecine

  • Molecular FormulaC8H13NO2
  • Average mass155.194 Da
  • Monoisotopic mass155.094635 Da
  • ChemSpider ID10180

More details:

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

1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy- [ACD/Index Name]
7-(Hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol [ACD/IUPAC Name]
7-(Hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol [German] [ACD/IUPAC Name]
7-(Hydroxyméthyl)-2,3,5,7a-tétrahydro-1H-pyrrolizin-1-ol [French] [ACD/IUPAC Name]
HELIOTRIDINE
HELIOTRIDINE, (-)-
HELIOTRIDINE, (±)-
Retronecine
16662-45-6 [RN]
1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1S-cis)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3BI2RX2HRW [DBID]
99V95AIA6Z [DBID]
C06177 [DBID]
C10321 [DBID]
HSDB 3491 [DBID]
NSC 124684 [DBID]
NSC124684 [DBID]
NSC30618 [DBID]
NSC41156 [DBID]
UP6A16MHFO [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 291.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.6±6.0 kJ/mol
Flash Point: 161.4±26.0 °C
Index of Refraction: 1.612
Molar Refractivity: 41.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -3.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 119.7±5.0 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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-005  (Modified Grain method)
    MP  (exp database):  119.5 deg C
    Subcooled liquid VP: 0.000132 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):  1e+006
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -8.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7859
   Biowin2 (Non-Linear Model)     :   0.6937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9213  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6275
   Biowin6 (MITI Non-Linear Model):   0.5306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3019
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 8.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  4.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.00325 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.4145 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.023 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.797E+007  hours   (7.486E+005 days)
    Half-Life from Model Lake :  1.96E+008  hours   (8.166E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000958        0.487        1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 575 hr

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