2,2′-(Nitrosoimino)diethanol C4H10N2O3 structure – Flashcards

Flashcard maker : Tommy Mason

C4H10N2O3 structure
Molecular Formula C4H10N2O3
Average mass 134.134 Da
Density 1.3±0.1 g/cm3
Boiling Point 375.9±27.0 °C at 760 mmHg
Flash Point 181.1±23.7 °C
Molar Refractivity 30.5±0.5 cm3
Polarizability 12.1±0.5 10-24cm3
Surface Tension 52.2±7.0 dyne/cm
Molar Volume 104.0±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Miscellaneous
    • Safety:

      Danger Biosynth W-109638
      GHS02; GHS07; GHS08 Biosynth W-109638
      H225; H319; H350 Biosynth W-109638
      P201; P210; P305+P351+P338; P308+P313 Biosynth W-109638
  • Gas Chromatography
    • Retention Index (Kovats):

      1363 (estimated with error: 89) NIST Spectra mainlib_341376, replib_76052, replib_284465, replib_75388

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

Density: 1.3±0.1 g/cm3
Boiling Point: 375.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.1±6.0 kJ/mol
Flash Point: 181.1±23.7 °C
Index of Refraction: 1.499
Molar Refractivity: 30.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.89
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.70
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.70
Polar Surface Area: 73 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 104.0±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) = -1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 322.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 81.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.65E-006 (Modified Grain method)
 BP (exp database): 125 @ 0.01 mm Hg deg C
 Subcooled liquid VP: 1.61E-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): 1e+006
 log Kow used: -1.28 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
 Exper. Ref: IARC (1978)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: IARC (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.85E-012 atm-m3/mole
 Group Method: 2.28E-016 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.207E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.28 (KowWin est)
 Log Kaw used: -9.703 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.423
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4767
 Biowin2 (Non-Linear Model) : 0.5202
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8376 (weeks )
 Biowin4 (Primary Survey Model) : 3.9316 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6285
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2056
 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): 0.00215 Pa (1.61E-005 mm Hg)
 Log Koa (Koawin est ): 8.423
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0014 
 Octanol/air (Koa) model: 6.5E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0481 
 Mackay model : 0.101 
 Octanol/air (Koa) model: 0.00517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 29.6898 E-12 cm3/molecule-sec
 Half-Life = 0.360 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.323 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: -1.28 (estimated)

 Volatilization from Water:
 Henry LC: 4.85E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.398E+008 hours (5.826E+006 days)
 Half-Life from Model Lake : 1.525E+009 hours (6.355E+007 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 0.00012 8.65 1000 
 Water 39 360 1000 
 Soil 61 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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