ChemSpider 2D Image | 1,1-Dibutyl-2-hydroxyguanidine | C9H21N3O

1,1-Dibutyl-2-hydroxyguanidine

  • Molecular FormulaC9H21N3O
  • Average mass187.283 Da
  • Monoisotopic mass187.168457 Da
  • ChemSpider ID284921

More details:

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

1,1-Dibutyl-2-hydroxyguanidin [German] [ACD/IUPAC Name]
1,1-Dibutyl-2-hydroxyguanidine [ACD/IUPAC Name]
1,1-Dibutyl-2-hydroxyguanidine [French] [ACD/IUPAC Name]
Guanidine, N,N-dibutyl-N''-hydroxy- [ACD/Index Name]
(E)-N,N-DIBUTYL-N''-HYDROXYGUANIDINE
29044-29-9 [RN]
N',N'-dibutyl-N-hydroxyguanidine

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

NSC276309 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 304.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.2±6.0 kJ/mol
Flash Point: 137.9±23.2 °C
Index of Refraction: 1.489
Molar Refractivity: 53.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.61
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.27
Polar Surface Area: 62 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 35.9±7.0 dyne/cm
Molar Volume: 185.3±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-005  (Modified Grain method)
    Subcooled liquid VP: 6.54E-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):  8610
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.583E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -10.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8752
   Biowin2 (Non-Linear Model)     :   0.9826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3820  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1157  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4523
   Biowin6 (MITI Non-Linear Model):   0.4341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1974
 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):  0.00872 Pa (6.54E-005 mm Hg)
  Log Koa (Koawin est  ): 11.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000344 
       Octanol/air (Koa) model:  0.0385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.755 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8264 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2841
      Log Koc:  3.454 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.462E+008  hours   (2.692E+007 days)
    Half-Life from Model Lake : 7.049E+009  hours   (2.937E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.3e-005        2.26         1000       
   Water     31.7            208          1000       
   Soil      68.3            416          1000       
   Sediment  0.0587          1.87e+003    0          
     Persistence Time: 399 hr

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