ChemSpider 2D Image | Dehydroretronecine | C8H11NO2

Dehydroretronecine

  • Molecular FormulaC8H11NO2
  • Average mass153.178 Da
  • Monoisotopic mass153.078979 Da
  • ChemSpider ID94774

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-2,3-Dihydro-1-hydroxy-1H-pyrrolizine-7-methanol
(1R)-7-(Hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-ol [ACD/IUPAC Name]
(1R)-7-(Hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-ol [German] [ACD/IUPAC Name]
(1R)-7-(Hydroxyméthyl)-2,3-dihydro-1H-pyrrolizin-1-ol [French] [ACD/IUPAC Name]
1H-Pyrrolizine-7-methanol, 2,3-dihydro-1-hydroxy-, (1R)- [ACD/Index Name]
23107-12-2 [RN]
Dehydroretronecine
(1R)-7-methylol-2,3-dihydro-1H-pyrrolizin-1-ol
(1S)-7-(Hydroxymethyl)-2,3-dihydro-1H-pyrrolizin-1-ol [ACD/IUPAC Name]
(1S)-7-methylol-2,3-dihydro-1H-pyrrolizin-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QG6MWR17OH [DBID]
CCRIS 1862 [DBID]
NCI60_000367 [DBID]
NSC116336 [DBID]
UNII:QG6MWR17OH [DBID]
UNII-QG6MWR17OH [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: 361.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 172.3±25.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 40.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.04
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 29.34
    ACD/LogD (pH 7.4): 0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.34
    Polar Surface Area: 45 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 109.5±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-005  (Modified Grain method)
    Subcooled liquid VP: 5.52E-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):  4.051e+004
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8368e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.418E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -8.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9921
   Biowin2 (Non-Linear Model)     :   0.9556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1806  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8856  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5691
   Biowin6 (MITI Non-Linear Model):   0.7237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6965
 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):  0.00736 Pa (5.52E-005 mm Hg)
  Log Koa (Koawin est  ): 8.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000408 
       Octanol/air (Koa) model:  6.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0145 
       Mackay model           :  0.0316 
       Octanol/air (Koa) model:  0.00519 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5337 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.023 (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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.938E+006  hours   (1.641E+005 days)
    Half-Life from Model Lake : 4.296E+007  hours   (1.79E+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       0.00424         1.22         1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 576 hr

    Click to predict properties on the Chemicalize site


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