DL-Histidine C6H9N3O2 structure

C6H9N3O2 structure
Molecular Formula C6H9N3O2
Average mass 155.155 Da
Density 1.4±0.1 g/cm3
Boiling Point 458.9±35.0 °C at 760 mmHg
Flash Point 231.3±25.9 °C
Molar Refractivity 38.0±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 79.7±3.0 dyne/cm
Molar Volume 109.0±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 458.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 231.3±25.9 °C
Index of Refraction: 1.615
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.26
ACD/LogD (pH 5.5): -3.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 79.7±3.0 dyne/cm
Molar Volume: 109.0±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) = -3.22
 Log Kow (Exper. database match) = -3.32
 Exper. Ref: Chmelik,J et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 425.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 255.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.43E-009 (Modified Grain method)
 MP (exp database): 287 dec deg C
 Subcooled liquid VP: 1.96E-006 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): 4.193e+005
 log Kow used: -3.32 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4.56e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.2685e+005 mg/L
 Wat Sol (Exper. database match) = 45600.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.40E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.183E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -3.32 (exp database)
 Log Kaw used: -11.464 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.144
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9549
 Biowin2 (Non-Linear Model) : 0.9583
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1705 (weeks )
 Biowin4 (Primary Survey Model) : 3.9842 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3751
 Biowin6 (MITI Non-Linear Model): 0.2521
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7216
 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): 0.000261 Pa (1.96E-006 mm Hg)
 Log Koa (Koawin est ): 8.144
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0115 
 Octanol/air (Koa) model: 3.42E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.293 
 Mackay model : 0.479 
 Octanol/air (Koa) model: 0.00273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 128.7671 E-12 cm3/molecule-sec
 Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.997 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: -3.32 (expkow database)

 Volatilization from Water:
 Henry LC: 8.4E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.682E+009 hours (3.618E+008 days)
 Half-Life from Model Lake : 9.471E+010 hours (3.946E+009 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 5.83e-006 1.99 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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