ChemSpider 2D Image | SAMP | C6H14N2O

SAMP

  • Molecular FormulaC6H14N2O
  • Average mass130.188 Da
  • Monoisotopic mass130.110611 Da
  • ChemSpider ID5496223

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(Methoxymethyl)-1-pyrrolidinamin [German] [ACD/IUPAC Name]
(2S)-2-(Methoxymethyl)-1-pyrrolidinamine [ACD/IUPAC Name]
(2S)-2-(Méthoxyméthyl)-1-pyrrolidinamine [French] [ACD/IUPAC Name]
(2S)-2-(Methoxymethyl)pyrrolidin-1-amine
(S)-(-)-1-Amino-2-(methoxymethyl)pyrrolidine
(S)-(-)-1-Amino-2-(methoxymethyl)-pyrrolidine
(S)-(-)-2-(Methoxymethyl)-1-pyrrolidinamine
(S)-2-(methoxymethyl)pyrrolidin-1-amine
1-Pyrrolidinamine, 2-(methoxymethyl)-, (2S)- [ACD/Index Name]
59983-39-0 [RN]
More...

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

1523794 [DBID]
08396_FLUKA [DBID]
281573_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 183.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 64.9±19.8 °C
Index of Refraction: 1.470
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.25
ACD/LogD (pH 5.5): -2.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.41
Polar Surface Area: 38 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 131.3±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.593  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.434e+005
       log Kow used: -0.67 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.958E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -7.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3382
   Biowin2 (Non-Linear Model)     :   0.0937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9028  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0748
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2047
 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):  72.1 Pa (0.541 mm Hg)
  Log Koa (Koawin est  ): 6.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E-008 
       Octanol/air (Koa) model:  1.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-006 
       Mackay model           :  3.33E-006 
       Octanol/air (Koa) model:  0.000122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1932 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.41E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.29
      Log Koc:  1.420 

 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: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.962E+005  hours   (3.318E+004 days)
    Half-Life from Model Lake : 8.686E+006  hours   (3.619E+005 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       0.019           3.88         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 566 hr

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