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1,1,2-trichloropropane
598-77-6
[RN]
209-951-8
[EINECS/ELINCS]
4-01-00-00199 (Beilstein Handbook Reference)
[Beilstein]
Propane, 1,1,2-trichloro-
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
2.03
XLogP:
2.50
ALOGPS:
2.55
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
2.03
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ACD/LogD (pH 7.4): |
2.03
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ACD/BCF (pH 5.5): |
20.37
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ACD/BCF (pH 7.4): |
20.37
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ACD/KOC (pH 5.5): |
301.04
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ACD/KOC (pH 7.4): |
301.04
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#H bond acceptors: |
0
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#H bond donors: |
0
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#Freely Rotating Bonds: |
1
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Polar Surface Area: |
0
Å2
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Index of Refraction: |
1.45
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Molar Refractivity: |
30.41
cm3
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Molar Volume: |
112.9
cm3
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Polarizability: |
12.05
10-24cm3
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|
Surface Tension: |
28.7
dyne/cm
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Density: |
1.305
g/cm3
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|
Flash Point: |
44.3
°C
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Enthalpy of Vaporization: |
34.82
kJ/mol
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Boiling Point: |
125.3
°C at 760 mmHg
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Vapour Pressure: |
14.8
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 124.33 (Adapted Stein & Brown method)
Melting Pt (deg C): -65.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.14 (Mean VP of Antoine & Grain methods)
BP (exp database): 132 deg C
VP (exp database): 3.10E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 655.1
log Kow used: 2.43 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1900 mg/L (25 deg C)
Exper. Ref: MACKAY,D & SHIU,W (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1506.2 mg/L
Wat Sol (Exper. database match) = 1900.00
Exper. Ref: MACKAY,D & SHIU,W (1981)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.67E-003 atm-m3/mole
Group Method: 1.65E-004 atm-m3/mole
Exper Database: 3.17E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.707E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.43 (KowWin est)
Log Kaw used: -1.887 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.317
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3432
Biowin2 (Non-Linear Model) : 0.0095
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3538 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3332 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1759
Biowin6 (MITI Non-Linear Model): 0.0213
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3808
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): 413 Pa (3.1 mm Hg)
Log Koa (Koawin est ): 4.317
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.26E-009
Octanol/air (Koa) model: 5.09E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.62E-007
Mackay model : 5.81E-007
Octanol/air (Koa) model: 4.07E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.4152 E-12 cm3/molecule-sec
Half-Life = 25.761 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.21E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 106.8
Log Koc: 2.029
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.523E-002 L/mol-sec
Kb Half-Life at pH 8: 1.442 years
Kb Half-Life at pH 7: 14.422 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.171 (BCF = 14.82)
log Kow used: 2.43 (estimated)
Volatilization from Water:
Henry LC: 0.000317 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.482 hours
Half-Life from Model Lake : 139.8 hours (5.825 days)
Removal In Wastewater Treatment:
Total removal: 15.27 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.56 percent
Total to Air: 12.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.8 618 1000
Water 21.9 900 1000
Soil 67.1 1.8e+003 1000
Sediment 0.159 8.1e+003 0
Persistence Time: 540 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 0, 0, 0, 0, 9, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase; | 1stw | 0.00 |
| Other Enzymes | ALR2, aldose reductase; | 1ah3 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase; | 1xgj | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor; | 1xq2 | 0.98 |
| Kinases | CDK2, cyclindependent kinase 2; | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase; | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1; | 1p4g | 0.01 |
| Other Enzymes | cyclooxygenase-2 | 1cx2 | 0.36 |
| Folate Enzymes | DHFR, dihydrofolate reductase; | 3dfr | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor; | 1m17 | 0.43 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.51 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase; | 1agw | 0.04 |
| Serine Proteases | FXa, factor Xa; | 1f0r | 0.03 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase; | 1c2t | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase â; | 1a8i | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor; | 1m2z | 0.82 |
| Other Enzymes | HIVPR, HIV protease; | 1hpx | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase; | 1rt1 | 0.03 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase; | 1hw8 | 0.02 |
| Kinases | HSP90, human heat shock protein 90; | 1uy6 | 0.02 |
| Other Enzymes | InhA, enoyl ACP reductase; | 1p44 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor; | 2aa2 | 0.20 |
| Other Enzymes | NA, neuraminidase; | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein; | 1kv2 | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase; | 1efy | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase; | | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase; | 1b8o | 0.01 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor ç; | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | PR, progesterone receptor; | 1sr7 | 0.73 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R; | 1mvc | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase; | 1a7a | 0.02 |
| Kinases | SRC, tyrosine kinase SRC; | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Kinases | TK, thymidine kinase; | 1kim | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor; | 1vr2 | 0.02 |
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