ChemSpider 2D Image | 1-(2-Hydroxyethyl)-1-methylguanidine | C4H11N3O

1-(2-Hydroxyethyl)-1-methylguanidine

  • Molecular FormulaC4H11N3O
  • Average mass117.150 Da
  • Monoisotopic mass117.090210 Da
  • ChemSpider ID75290

More details:

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

1-(2-Hydroxyethyl)-1-methylguanidin [German] [ACD/IUPAC Name]
1-(2-Hydroxyethyl)-1-methylguanidine [ACD/IUPAC Name]
1-(2-Hydroxyéthyl)-1-méthylguanidine [French] [ACD/IUPAC Name]
13429-32-8 [RN]
236-551-0 [EINECS]
Guanidine, N-(2-hydroxyethyl)-N-methyl- [ACD/Index Name]
N-(2-hydroxyethyl)-N-methylguanidine
MFCD19159551

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

Density: 1.2±0.1 g/cm3
Boiling Point: 217.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.8±6.0 kJ/mol
Flash Point: 85.2±27.9 °C
Index of Refraction: 1.517
Molar Refractivity: 29.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.14
ACD/LogD (pH 5.5): -3.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 97.3±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) =  -1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00161  (Modified Grain method)
    Subcooled liquid VP: 0.00321 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: -1.93 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.482E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.93  (KowWin est)
  Log Kaw used:  -12.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8505
   Biowin2 (Non-Linear Model)     :   0.9215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1003  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8082  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6240
   Biowin6 (MITI Non-Linear Model):   0.7362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9413
 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):  0.428 Pa (0.00321 mm Hg)
  Log Koa (Koawin est  ): 10.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-006 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000253 
       Mackay model           :  0.00056 
       Octanol/air (Koa) model:  0.508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.1097 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.669
      Log Koc:  0.565 

 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: -1.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.159E+011  hours   (4.827E+009 days)
    Half-Life from Model Lake : 1.264E+012  hours   (5.266E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.29e-007       2.49         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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