2-Nitro-1-nitroso-1-propylguanidine
CCCN(C(=N[N+](=O)[O-])N)N=O
InChI=1S/C4H9N5O3/c1-2-3-8(7-10)4(5)6-9(11)12/h2-3H2,1H3,(H2,5,6)
PVVCHFOAZOVDRK-UHFFFAOYSA-N
CSID:23857, http://www.chemspider.com/Chemical-Structure.23857.html (accessed 08:16, Nov 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.06 (Adapted Stein & Brown method) Melting Pt (deg C): 106.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.54E-005 (Modified Grain method) Subcooled liquid VP: 0.000538 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): 4.389e+004 log Kow used: 0.14 (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 : 2.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.484E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.14 (KowWin est) Log Kaw used: -10.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1397 Biowin2 (Non-Linear Model) : 0.0608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4270 (weeks-months) Biowin4 (Primary Survey Model) : 3.6135 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0858 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8085 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): 0.0717 Pa (0.000538 mm Hg) Log Koa (Koawin est ): 10.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.18E-005 Octanol/air (Koa) model: 0.00385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00151 Mackay model : 0.00333 Octanol/air (Koa) model: 0.236 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0001 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00242 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 401.3 Log Koc: 2.604 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: 0.14 (estimated) Volatilization from Water: Henry LC: 2.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.604E+008 hours (1.502E+007 days) Half-Life from Model Lake : 3.932E+009 hours (1.638E+008 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 2.98e-005 7.78 1000 Water 45.5 900 1000 Soil 54.4 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 985 hr
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