2-[(2-Naphthylsulfonyl)amino]ethyl dihydrogen phosphate C12H14NO6PS structure

C12H14NO6PS structure
Molecular Formula C12H14NO6PS
Average mass 331.281 Da
Density 1.5±0.1 g/cm3
Boiling Point 601.0±65.0 °C at 760 mmHg
Flash Point 317.3±34.3 °C
Molar Refractivity 77.6±0.4 cm3
Polarizability 30.8±0.5 10-24cm3
Surface Tension 68.7±3.0 dyne/cm
Molar Volume 216.2±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 601.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 317.3±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 77.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -2.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 68.7±3.0 dyne/cm
Molar Volume: 216.2±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) = 0.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.06E-011 (Modified Grain method)
Subcooled liquid VP: 2.58E-010 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): 1222
log Kow used: 0.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1927.5 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.97E-018 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.162E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.96 (KowWin est)
Log Kaw used: -15.790 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.750
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5898
Biowin2 (Non-Linear Model) : 0.1551
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4671 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3698 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1171
Biowin6 (MITI Non-Linear Model): 0.0048
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2201
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): 3.44E-008 Pa (2.58E-010 mm Hg)
Log Koa (Koawin est ): 16.750
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 87.2 
Octanol/air (Koa) model: 1.38E+004 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1 
Mackay model : 1 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.1328 E-12 cm3/molecule-sec
Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.280 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 83.29
Log Koc: 1.921 
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: 0.96 (estimated)
Volatilization from Water:
Henry LC: 3.97E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.684E+014 hours (1.118E+013 days)
Half-Life from Model Lake : 2.928E+015 hours (1.22E+014 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 1.74e-007 6.56 1000 
Water 41.1 900 1000 
Soil 58.8 1.8e+003 1000 
Sediment 0.086 8.1e+003 0 
Persistence Time: 1.05e+003 hr

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